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-c000188f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CAP-c000188f/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-c000188f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CAP-c000188f/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-c000188f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CAP-c000188f/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-c000188f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CAP-c000188f/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-c000188f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CAP-c000188f/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-c000188f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CAP-c000188f/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-c000188f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CAP-c000188f/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-c000188f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CAP-c000188f/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-c000188f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CAP-c000188f/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-c000188f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CAP-c000188f/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: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -368.936516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.936516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.178825 (E_RNA) where: Base-Base interactions energy: -249.099 where: short stacking energy: -100.234 Base-Backbone interact. energy: -0.156 local terms energy: -124.923687 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -20.735 Dist. restrs. and SS energy: 5.242 (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: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -298.644993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.644993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.164843 (E_RNA) where: Base-Base interactions energy: -193.245 where: short stacking energy: -85.393 Base-Backbone interact. energy: 0.795 local terms energy: -110.714150 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -16.902 Dist. restrs. and SS energy: 4.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -387.639934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.639934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.001585 (E_RNA) where: Base-Base interactions energy: -269.514 where: short stacking energy: -109.793 Base-Backbone interact. energy: -0.462 local terms energy: -124.026333 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -25.725 Dist. restrs. and SS energy: 6.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -296.678106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.678106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.267527 (E_RNA) where: Base-Base interactions energy: -200.841 where: short stacking energy: -81.648 Base-Backbone interact. energy: 2.059 local terms energy: -104.484619 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -13.690 Dist. restrs. and SS energy: 6.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 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: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -353.210782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.210782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.604372 (E_RNA) where: Base-Base interactions energy: -237.170 where: short stacking energy: -109.471 Base-Backbone interact. energy: 0.123 local terms energy: -119.557698 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -31.277 Dist. restrs. and SS energy: 3.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -392.768628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.768628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.202661 (E_RNA) where: Base-Base interactions energy: -264.335 where: short stacking energy: -122.743 Base-Backbone interact. energy: -0.203 local terms energy: -128.665165 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -35.995 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -371.474451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.474451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.605625 (E_RNA) where: Base-Base interactions energy: -259.489 where: short stacking energy: -107.000 Base-Backbone interact. energy: 0.667 local terms energy: -117.783492 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -20.821 Dist. restrs. and SS energy: 5.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 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: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -312.741697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.741697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.004144 (E_RNA) where: Base-Base interactions energy: -205.550 where: short stacking energy: -77.098 Base-Backbone interact. energy: -0.743 local terms energy: -111.711442 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -19.414 Dist. restrs. and SS energy: 5.262 (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: 5 Temperature: 1.150000 Total energy: -383.334673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.334673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.671741 (E_RNA) where: Base-Base interactions energy: -268.388 where: short stacking energy: -127.113 Base-Backbone interact. energy: -0.282 local terms energy: -116.001207 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -35.030 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -348.555250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.555250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.224428 (E_RNA) where: Base-Base interactions energy: -232.098 where: short stacking energy: -101.682 Base-Backbone interact. energy: -0.571 local terms energy: -116.554901 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -27.950 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: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -353.365110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.365110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.617733 (E_RNA) where: Base-Base interactions energy: -224.706 where: short stacking energy: -106.715 Base-Backbone interact. energy: -0.390 local terms energy: -128.522249 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -31.923 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: 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: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -460.036333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.036333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.656033 (E_RNA) where: Base-Base interactions energy: -319.022 where: short stacking energy: -144.644 Base-Backbone interact. energy: -0.043 local terms energy: -141.591139 where: bonds (distance) C4'-P energy: -29.093 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -40.176 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -442.544496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.544496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.546222 (E_RNA) where: Base-Base interactions energy: -305.242 where: short stacking energy: -131.510 Base-Backbone interact. energy: -0.320 local terms energy: -141.984687 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -36.144 Dist. restrs. and SS energy: 5.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 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: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -362.844610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.844610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.583110 (E_RNA) where: Base-Base interactions energy: -243.428 where: short stacking energy: -111.422 Base-Backbone interact. energy: -0.530 local terms energy: -127.624386 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -28.027 Dist. restrs. and SS energy: 8.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -396.666709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.666709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.204028 (E_RNA) where: Base-Base interactions energy: -266.266 where: short stacking energy: -121.595 Base-Backbone interact. energy: -0.099 local terms energy: -131.838332 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -35.119 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: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -275.552277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.552277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.901701 (E_RNA) where: Base-Base interactions energy: -177.109 where: short stacking energy: -73.159 Base-Backbone interact. energy: 0.689 local terms energy: -103.482002 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -17.555 Dist. restrs. and SS energy: 4.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -368.197943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.197943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.343209 (E_RNA) where: Base-Base interactions energy: -247.595 where: short stacking energy: -113.888 Base-Backbone interact. energy: 0.187 local terms energy: -120.934560 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -30.386 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: 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: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -354.138782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.138782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.490285 (E_RNA) where: Base-Base interactions energy: -238.733 where: short stacking energy: -97.622 Base-Backbone interact. energy: -0.332 local terms energy: -115.425793 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -17.130 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -34.432 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: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -465.685958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.685958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.885464 (E_RNA) where: Base-Base interactions energy: -315.616 where: short stacking energy: -143.292 Base-Backbone interact. energy: -0.493 local terms energy: -151.776116 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -44.597 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: 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: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -429.249249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.249249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.241598 (E_RNA) where: Base-Base interactions energy: -289.437 where: short stacking energy: -126.368 Base-Backbone interact. energy: -0.828 local terms energy: -143.977140 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -36.866 Dist. restrs. and SS energy: 4.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -433.119540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.119540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.293617 (E_RNA) where: Base-Base interactions energy: -295.175 where: short stacking energy: -138.885 Base-Backbone interact. energy: -0.363 local terms energy: -137.756303 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -39.241 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -354.276055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.276055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.890044 (E_RNA) where: Base-Base interactions energy: -226.799 where: short stacking energy: -101.542 Base-Backbone interact. energy: -0.243 local terms energy: -134.848639 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -23.201 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -31.323 Dist. restrs. and SS energy: 7.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -384.227421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.227421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.737201 (E_RNA) where: Base-Base interactions energy: -280.493 where: short stacking energy: -105.485 Base-Backbone interact. energy: -1.209 local terms energy: -103.034904 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -16.620 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -28.313 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: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -288.112306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.112306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.476892 (E_RNA) where: Base-Base interactions energy: -196.701 where: short stacking energy: -95.943 Base-Backbone interact. energy: -0.086 local terms energy: -98.689924 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -5.644 tors. eta vs tors. theta energy: -23.068 Dist. restrs. and SS energy: 7.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 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: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -369.405151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.405151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.494146 (E_RNA) where: Base-Base interactions energy: -264.439 where: short stacking energy: -110.483 Base-Backbone interact. energy: -0.111 local terms energy: -105.944614 where: bonds (distance) C4'-P energy: -12.229 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -21.349 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -28.711 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: 1, replica: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -480.459618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.459618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.099302 (E_RNA) where: Base-Base interactions energy: -329.112 where: short stacking energy: -159.995 Base-Backbone interact. energy: -0.002 local terms energy: -151.985146 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -43.261 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: 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: 1 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -428.802843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.802843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.124085 (E_RNA) where: Base-Base interactions energy: -283.981 where: short stacking energy: -124.579 Base-Backbone interact. energy: -0.596 local terms energy: -148.547802 where: bonds (distance) C4'-P energy: -31.686 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -39.903 Dist. restrs. and SS energy: 4.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -432.164992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.164992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.229217 (E_RNA) where: Base-Base interactions energy: -288.003 where: short stacking energy: -125.897 Base-Backbone interact. energy: -0.234 local terms energy: -143.992773 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -38.381 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: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -391.391153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.391153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.645432 (E_RNA) where: Base-Base interactions energy: -260.938 where: short stacking energy: -115.367 Base-Backbone interact. energy: -0.347 local terms energy: -131.361283 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -34.867 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: 6, replica: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -358.811334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.811334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.312588 (E_RNA) where: Base-Base interactions energy: -233.637 where: short stacking energy: -113.094 Base-Backbone interact. energy: -1.748 local terms energy: -131.928007 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -28.109 Dist. restrs. and SS energy: 8.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -380.239907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.239907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.061474 (E_RNA) where: Base-Base interactions energy: -259.368 where: short stacking energy: -115.436 Base-Backbone interact. energy: -1.063 local terms energy: -121.631210 where: bonds (distance) C4'-P energy: -14.374 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -32.375 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -289.728752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.728752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.935201 (E_RNA) where: Base-Base interactions energy: -189.086 where: short stacking energy: -85.364 Base-Backbone interact. energy: -0.764 local terms energy: -105.085219 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -22.568 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -18.321 Dist. restrs. and SS energy: 5.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -362.353520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.353520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.085802 (E_RNA) where: Base-Base interactions energy: -226.394 where: short stacking energy: -109.761 Base-Backbone interact. energy: 0.611 local terms energy: -137.302652 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -38.160 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -474.878345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.878345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.466977 (E_RNA) where: Base-Base interactions energy: -321.040 where: short stacking energy: -146.413 Base-Backbone interact. energy: -0.021 local terms energy: -156.405996 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -43.229 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -419.826589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.826589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.832029 (E_RNA) where: Base-Base interactions energy: -282.183 where: short stacking energy: -135.881 Base-Backbone interact. energy: -0.641 local terms energy: -142.008223 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -35.688 Dist. restrs. and SS energy: 5.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: -440.423446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.423446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.074756 (E_RNA) where: Base-Base interactions energy: -294.524 where: short stacking energy: -147.581 Base-Backbone interact. energy: -0.091 local terms energy: -146.459742 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -40.864 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: 5, replica: 10 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -422.222685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.222685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.530911 (E_RNA) where: Base-Base interactions energy: -288.711 where: short stacking energy: -130.449 Base-Backbone interact. energy: -0.167 local terms energy: -133.652791 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -39.863 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: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -393.071470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.071470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.543630 (E_RNA) where: Base-Base interactions energy: -262.722 where: short stacking energy: -116.713 Base-Backbone interact. energy: -0.060 local terms energy: -130.762009 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -34.718 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: 7, replica: 2 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -362.343060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.343060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.796310 (E_RNA) where: Base-Base interactions energy: -243.045 where: short stacking energy: -113.255 Base-Backbone interact. energy: -1.799 local terms energy: -123.952336 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -26.776 Dist. restrs. and SS energy: 6.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -373.361090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.361090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.903596 (E_RNA) where: Base-Base interactions energy: -251.444 where: short stacking energy: -120.740 Base-Backbone interact. energy: -0.425 local terms energy: -122.035152 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -33.862 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -252.554246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.554246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.793020 (E_RNA) where: Base-Base interactions energy: -164.691 where: short stacking energy: -72.159 Base-Backbone interact. energy: 0.562 local terms energy: -93.664102 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -19.640 Dist. restrs. and SS energy: 5.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 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: -469.819406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.819406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.812565 (E_RNA) where: Base-Base interactions energy: -330.981 where: short stacking energy: -145.959 Base-Backbone interact. energy: 0.590 local terms energy: -140.421335 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -42.486 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -418.075447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.075447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.971013 (E_RNA) where: Base-Base interactions energy: -273.786 where: short stacking energy: -133.063 Base-Backbone interact. energy: -0.561 local terms energy: -148.624474 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -42.032 Dist. restrs. and SS energy: 4.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 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: -442.473748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.473748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.751665 (E_RNA) where: Base-Base interactions energy: -310.106 where: short stacking energy: -137.520 Base-Backbone interact. energy: -0.281 local terms energy: -135.364686 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -41.579 Dist. restrs. and SS energy: 3.278 (S_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: 10 Temperature: 1.100000 Total energy: -430.660767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.660767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.362037 (E_RNA) where: Base-Base interactions energy: -292.404 where: short stacking energy: -141.149 Base-Backbone interact. energy: -0.316 local terms energy: -139.641758 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -43.229 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: 6, replica: 10 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -410.128704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.128704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.208984 (E_RNA) where: Base-Base interactions energy: -279.186 where: short stacking energy: -140.553 Base-Backbone interact. energy: -0.433 local terms energy: -130.589802 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -40.092 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: 10 Temperature: 1.200000 Total energy: -358.089663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.089663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.537942 (E_RNA) where: Base-Base interactions energy: -249.413 where: short stacking energy: -108.679 Base-Backbone interact. energy: -0.386 local terms energy: -113.739045 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -19.967 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -25.967 Dist. restrs. and SS energy: 5.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -363.448533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.448533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.153173 (E_RNA) where: Base-Base interactions energy: -243.947 where: short stacking energy: -108.834 Base-Backbone interact. energy: -0.385 local terms energy: -121.821415 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -27.279 Dist. restrs. and SS energy: 2.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -287.652990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.652990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.186719 (E_RNA) where: Base-Base interactions energy: -190.392 where: short stacking energy: -89.918 Base-Backbone interact. energy: -0.194 local terms energy: -105.600632 where: bonds (distance) C4'-P energy: -31.313 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -20.166 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -22.396 Dist. restrs. and SS energy: 8.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -267.605433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.605433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.085962 (E_RNA) where: Base-Base interactions energy: -182.594 where: short stacking energy: -76.864 Base-Backbone interact. energy: 0.017 local terms energy: -90.509745 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -14.102 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -13.054 Dist. restrs. and SS energy: 5.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -474.856659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.856659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.597788 (E_RNA) where: Base-Base interactions energy: -327.304 where: short stacking energy: -145.670 Base-Backbone interact. energy: -0.071 local terms energy: -148.223436 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -46.751 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: 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: -421.306343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.306343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.966698 (E_RNA) where: Base-Base interactions energy: -290.401 where: short stacking energy: -133.558 Base-Backbone interact. energy: -0.506 local terms energy: -134.058964 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -35.011 Dist. restrs. and SS energy: 3.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -431.751196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.751196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.930683 (E_RNA) where: Base-Base interactions energy: -290.837 where: short stacking energy: -131.723 Base-Backbone interact. energy: -0.166 local terms energy: -140.926852 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -38.120 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -439.286660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.286660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.341510 (E_RNA) where: Base-Base interactions energy: -299.959 where: short stacking energy: -142.337 Base-Backbone interact. energy: -0.178 local terms energy: -139.204657 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -41.422 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: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -403.660611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.660611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.162222 (E_RNA) where: Base-Base interactions energy: -261.476 where: short stacking energy: -130.338 Base-Backbone interact. energy: -0.293 local terms energy: -142.393129 where: bonds (distance) C4'-P energy: -31.691 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -36.968 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: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -383.126656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.126656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.499404 (E_RNA) where: Base-Base interactions energy: -270.330 where: short stacking energy: -120.282 Base-Backbone interact. energy: -0.900 local terms energy: -119.269030 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -32.249 Dist. restrs. and SS energy: 7.373 (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: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -362.277771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.277771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.480884 (E_RNA) where: Base-Base interactions energy: -251.474 where: short stacking energy: -111.829 Base-Backbone interact. energy: -0.691 local terms energy: -110.315466 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: -31.530 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -332.048595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.048595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.384640 (E_RNA) where: Base-Base interactions energy: -220.574 where: short stacking energy: -102.651 Base-Backbone interact. energy: 3.570 local terms energy: -117.380792 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -34.335 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: 10, replica: 3 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -268.748784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.748784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.503323 (E_RNA) where: Base-Base interactions energy: -179.027 where: short stacking energy: -77.563 Base-Backbone interact. energy: 0.227 local terms energy: -96.703401 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: -18.155 Dist. restrs. and SS energy: 6.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: -456.996546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.996546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.757296 (E_RNA) where: Base-Base interactions energy: -310.579 where: short stacking energy: -143.849 Base-Backbone interact. energy: -0.296 local terms energy: -147.882696 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -44.871 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: 3, replica: 8 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -449.203909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.203909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.624713 (E_RNA) where: Base-Base interactions energy: -302.339 where: short stacking energy: -135.247 Base-Backbone interact. energy: -0.086 local terms energy: -147.199854 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -41.966 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: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -420.260394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.260394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.357567 (E_RNA) where: Base-Base interactions energy: -289.250 where: short stacking energy: -133.803 Base-Backbone interact. energy: -0.986 local terms energy: -135.121386 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -38.410 Dist. restrs. and SS energy: 5.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -439.905124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.905124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.950564 (E_RNA) where: Base-Base interactions energy: -295.052 where: short stacking energy: -139.083 Base-Backbone interact. energy: -0.356 local terms energy: -144.541704 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -45.447 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: 12 Temperature: 1.150000 Total energy: -431.238191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.238191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.523589 (E_RNA) where: Base-Base interactions energy: -302.416 where: short stacking energy: -130.466 Base-Backbone interact. energy: 0.534 local terms energy: -130.641883 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -34.260 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -419.590395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.590395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.959627 (E_RNA) where: Base-Base interactions energy: -287.188 where: short stacking energy: -123.608 Base-Backbone interact. energy: -0.097 local terms energy: -132.675355 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -40.069 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: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -344.653482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.653482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.851952 (E_RNA) where: Base-Base interactions energy: -231.909 where: short stacking energy: -99.604 Base-Backbone interact. energy: -0.303 local terms energy: -119.640015 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -17.093 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -32.637 Dist. restrs. and SS energy: 7.198 (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: 3 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -294.991319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.991319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.179288 (E_RNA) where: Base-Base interactions energy: -179.084 where: short stacking energy: -87.597 Base-Backbone interact. energy: -0.409 local terms energy: -119.685478 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -23.323 Dist. restrs. and SS energy: 4.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -315.495173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.495173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.113173 (E_RNA) where: Base-Base interactions energy: -216.247 where: short stacking energy: -101.724 Base-Backbone interact. energy: -0.631 local terms energy: -101.235276 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -29.109 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 8 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -462.168492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.168492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.360016 (E_RNA) where: Base-Base interactions energy: -316.091 where: short stacking energy: -139.203 Base-Backbone interact. energy: -0.542 local terms energy: -145.726689 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -40.384 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: 4 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -457.725080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.725080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.787029 (E_RNA) where: Base-Base interactions energy: -317.918 where: short stacking energy: -145.433 Base-Backbone interact. energy: -0.545 local terms energy: -139.324252 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -39.031 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -437.063273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.063273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.015736 (E_RNA) where: Base-Base interactions energy: -308.661 where: short stacking energy: -137.283 Base-Backbone interact. energy: -0.915 local terms energy: -131.439973 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -32.954 Dist. restrs. and SS energy: 3.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -428.863015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.863015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.947305 (E_RNA) where: Base-Base interactions energy: -294.057 where: short stacking energy: -125.266 Base-Backbone interact. energy: -0.004 local terms energy: -134.886364 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -41.936 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -427.358836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.358836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.196859 (E_RNA) where: Base-Base interactions energy: -300.770 where: short stacking energy: -130.301 Base-Backbone interact. energy: -0.014 local terms energy: -127.413153 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -39.251 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -408.530705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.530705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.633772 (E_RNA) where: Base-Base interactions energy: -286.915 where: short stacking energy: -129.911 Base-Backbone interact. energy: -0.921 local terms energy: -120.797934 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -9.904 tors. eta vs tors. theta energy: -38.309 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: 3 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -351.409288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.409288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.482745 (E_RNA) where: Base-Base interactions energy: -246.677 where: short stacking energy: -110.113 Base-Backbone interact. energy: 0.384 local terms energy: -105.189946 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -28.119 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: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -323.404266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.404266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.459232 (E_RNA) where: Base-Base interactions energy: -218.774 where: short stacking energy: -110.952 Base-Backbone interact. energy: -0.313 local terms energy: -113.372755 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -31.840 Dist. restrs. and SS energy: 9.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -330.303913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.303913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.753238 (E_RNA) where: Base-Base interactions energy: -221.585 where: short stacking energy: -97.955 Base-Backbone interact. energy: -0.187 local terms energy: -108.981105 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -30.917 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: 1, replica: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -470.128751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.128751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.311522 (E_RNA) where: Base-Base interactions energy: -322.168 where: short stacking energy: -136.957 Base-Backbone interact. energy: -0.579 local terms energy: -147.564598 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -37.565 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: 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: 4 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -455.861054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.861054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.272755 (E_RNA) where: Base-Base interactions energy: -312.262 where: short stacking energy: -125.127 Base-Backbone interact. energy: -0.264 local terms energy: -144.746962 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -43.332 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -437.966810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.966810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.703387 (E_RNA) where: Base-Base interactions energy: -297.571 where: short stacking energy: -133.160 Base-Backbone interact. energy: -1.496 local terms energy: -142.635684 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -37.007 Dist. restrs. and SS energy: 3.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -396.563413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.563413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.819321 (E_RNA) where: Base-Base interactions energy: -258.221 where: short stacking energy: -130.430 Base-Backbone interact. energy: -0.072 local terms energy: -138.526246 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -36.076 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: 9 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -425.666708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.666708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.857287 (E_RNA) where: Base-Base interactions energy: -280.627 where: short stacking energy: -130.765 Base-Backbone interact. energy: -0.376 local terms energy: -145.855076 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -43.053 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -387.843309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.843309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.032040 (E_RNA) where: Base-Base interactions energy: -260.596 where: short stacking energy: -125.933 Base-Backbone interact. energy: -0.313 local terms energy: -127.123010 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -38.318 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -393.651735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.651735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.860955 (E_RNA) where: Base-Base interactions energy: -264.192 where: short stacking energy: -123.047 Base-Backbone interact. energy: -0.511 local terms energy: -132.158100 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -43.189 Dist. restrs. and SS energy: 3.209 (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: 5 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -349.533758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.533758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.348503 (E_RNA) where: Base-Base interactions energy: -221.795 where: short stacking energy: -102.371 Base-Backbone interact. energy: -0.342 local terms energy: -128.211287 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -31.125 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -343.463541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.463541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.437850 (E_RNA) where: Base-Base interactions energy: -226.454 where: short stacking energy: -102.561 Base-Backbone interact. energy: -0.311 local terms energy: -117.673211 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -29.334 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: 8 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -476.617242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.617242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.912513 (E_RNA) where: Base-Base interactions energy: -329.853 where: short stacking energy: -148.913 Base-Backbone interact. energy: -0.098 local terms energy: -146.961470 where: bonds (distance) C4'-P energy: -31.351 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -41.377 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: 2, replica: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -462.615921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.615921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.240663 (E_RNA) where: Base-Base interactions energy: -323.336 where: short stacking energy: -153.377 Base-Backbone interact. energy: -0.158 local terms energy: -141.746726 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -41.831 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: 3, replica: 4 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -444.262130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.262130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.313396 (E_RNA) where: Base-Base interactions energy: -295.997 where: short stacking energy: -138.978 Base-Backbone interact. energy: -0.443 local terms energy: -147.872514 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -38.835 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -438.538455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.538455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.820904 (E_RNA) where: Base-Base interactions energy: -303.803 where: short stacking energy: -134.401 Base-Backbone interact. energy: -0.113 local terms energy: -135.904950 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -39.196 Dist. restrs. and SS energy: 1.282 (S_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: -434.985224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.985224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.667665 (E_RNA) where: Base-Base interactions energy: -302.326 where: short stacking energy: -134.241 Base-Backbone interact. energy: 0.614 local terms energy: -136.955853 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -40.853 Dist. restrs. and SS energy: 3.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -418.336721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.336721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.556000 (E_RNA) where: Base-Base interactions energy: -294.683 where: short stacking energy: -142.614 Base-Backbone interact. energy: 0.100 local terms energy: -123.972808 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: -44.999 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: 3 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -412.590180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.590180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.828639 (E_RNA) where: Base-Base interactions energy: -283.016 where: short stacking energy: -135.998 Base-Backbone interact. energy: -0.166 local terms energy: -129.646471 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -41.985 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: 8, replica: 6 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -375.526880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.526880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.285451 (E_RNA) where: Base-Base interactions energy: -251.488 where: short stacking energy: -112.606 Base-Backbone interact. energy: -0.123 local terms energy: -124.674512 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -30.894 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -330.012484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.012484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.231037 (E_RNA) where: Base-Base interactions energy: -227.204 where: short stacking energy: -86.193 Base-Backbone interact. energy: -0.108 local terms energy: -102.919426 where: bonds (distance) C4'-P energy: -14.810 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -23.609 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: 10, replica: 2 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -377.501229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.501229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.929330 (E_RNA) where: Base-Base interactions energy: -262.180 where: short stacking energy: -121.502 Base-Backbone interact. energy: -0.380 local terms energy: -116.369684 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -7.366 tors. eta vs tors. theta energy: -38.220 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: 1, replica: 8 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -469.952852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.952852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.410884 (E_RNA) where: Base-Base interactions energy: -325.453 where: short stacking energy: -146.595 Base-Backbone interact. energy: -1.190 local terms energy: -143.767346 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -43.838 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: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -453.278563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.278563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.534884 (E_RNA) where: Base-Base interactions energy: -310.097 where: short stacking energy: -146.348 Base-Backbone interact. energy: -0.111 local terms energy: -144.327195 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -42.780 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: 10 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -446.936493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.936493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.751509 (E_RNA) where: Base-Base interactions energy: -309.127 where: short stacking energy: -127.150 Base-Backbone interact. energy: -0.943 local terms energy: -138.681814 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -38.976 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -455.522887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.522887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.101889 (E_RNA) where: Base-Base interactions energy: -309.730 where: short stacking energy: -149.220 Base-Backbone interact. energy: -0.005 local terms energy: -146.367050 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -46.542 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: 9 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -430.361085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.361085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.423752 (E_RNA) where: Base-Base interactions energy: -305.039 where: short stacking energy: -135.588 Base-Backbone interact. energy: -0.884 local terms energy: -124.500304 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -40.241 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -407.344395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.344395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.838764 (E_RNA) where: Base-Base interactions energy: -281.068 where: short stacking energy: -116.565 Base-Backbone interact. energy: -0.035 local terms energy: -131.735204 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -34.214 Dist. restrs. and SS energy: 5.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -380.723374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.723374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.892715 (E_RNA) where: Base-Base interactions energy: -250.552 where: short stacking energy: -114.832 Base-Backbone interact. energy: -0.330 local terms energy: -130.010637 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -37.667 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: 3 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -357.989231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.989231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.007109 (E_RNA) where: Base-Base interactions energy: -242.622 where: short stacking energy: -120.023 Base-Backbone interact. energy: -0.018 local terms energy: -115.367470 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -31.436 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -358.831487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.831487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.081991 (E_RNA) where: Base-Base interactions energy: -240.132 where: short stacking energy: -104.042 Base-Backbone interact. energy: 0.221 local terms energy: -119.171328 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -22.910 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -353.285222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.285222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.823365 (E_RNA) where: Base-Base interactions energy: -248.004 where: short stacking energy: -103.805 Base-Backbone interact. energy: -0.477 local terms energy: -105.342880 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: -27.532 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: 17 Temperature: 0.900000 Total energy: -464.739091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.739091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.100143 (E_RNA) where: Base-Base interactions energy: -317.463 where: short stacking energy: -144.995 Base-Backbone interact. energy: -0.185 local terms energy: -147.452492 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -39.955 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: 2, replica: 10 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -462.926292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.926292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.027630 (E_RNA) where: Base-Base interactions energy: -310.349 where: short stacking energy: -131.683 Base-Backbone interact. energy: -0.567 local terms energy: -152.110904 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -38.697 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: 7 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -452.374831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.374831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.321466 (E_RNA) where: Base-Base interactions energy: -311.506 where: short stacking energy: -142.301 Base-Backbone interact. energy: 1.276 local terms energy: -144.091412 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -44.851 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: 4, replica: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -450.175421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.175421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.533908 (E_RNA) where: Base-Base interactions energy: -301.101 where: short stacking energy: -147.868 Base-Backbone interact. energy: -0.011 local terms energy: -149.422349 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -46.531 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: 5, replica: 9 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -440.132473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.132473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.260659 (E_RNA) where: Base-Base interactions energy: -304.003 where: short stacking energy: -150.717 Base-Backbone interact. energy: -0.062 local terms energy: -136.195871 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -43.307 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: 6, replica: 6 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -402.078236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.078236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.176164 (E_RNA) where: Base-Base interactions energy: -284.328 where: short stacking energy: -143.754 Base-Backbone interact. energy: -0.339 local terms energy: -117.509190 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -40.368 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: 1 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -381.595350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.595350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.750373 (E_RNA) where: Base-Base interactions energy: -270.354 where: short stacking energy: -121.303 Base-Backbone interact. energy: -0.824 local terms energy: -118.572044 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -35.341 Dist. restrs. and SS energy: 8.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -362.863990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.863990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.193898 (E_RNA) where: Base-Base interactions energy: -255.042 where: short stacking energy: -107.278 Base-Backbone interact. energy: -0.179 local terms energy: -107.973090 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -33.981 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -359.098277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.098277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.404816 (E_RNA) where: Base-Base interactions energy: -235.481 where: short stacking energy: -98.883 Base-Backbone interact. energy: -0.142 local terms energy: -126.781965 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -31.932 Dist. restrs. and SS energy: 3.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -346.848111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.848111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.132378 (E_RNA) where: Base-Base interactions energy: -232.546 where: short stacking energy: -108.328 Base-Backbone interact. energy: -0.755 local terms energy: -113.830982 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -32.199 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -477.043450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.043450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.208987 (E_RNA) where: Base-Base interactions energy: -335.758 where: short stacking energy: -134.675 Base-Backbone interact. energy: -0.568 local terms energy: -140.883215 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -39.795 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -457.153871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.153871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.312824 (E_RNA) where: Base-Base interactions energy: -311.433 where: short stacking energy: -140.232 Base-Backbone interact. energy: 0.488 local terms energy: -146.368094 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -38.627 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: 4 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -459.121858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.121858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.382432 (E_RNA) where: Base-Base interactions energy: -308.383 where: short stacking energy: -141.387 Base-Backbone interact. energy: -0.147 local terms energy: -150.852654 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -40.973 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: 7 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -450.223688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.223688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.514290 (E_RNA) where: Base-Base interactions energy: -309.813 where: short stacking energy: -142.854 Base-Backbone interact. energy: -0.062 local terms energy: -142.639590 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -40.921 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -433.780248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.780248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.673019 (E_RNA) where: Base-Base interactions energy: -288.298 where: short stacking energy: -135.229 Base-Backbone interact. energy: -0.481 local terms energy: -145.894538 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -41.000 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -382.889541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.889541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.082824 (E_RNA) where: Base-Base interactions energy: -255.211 where: short stacking energy: -121.281 Base-Backbone interact. energy: -0.124 local terms energy: -127.747658 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -31.781 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -387.688532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.688532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.965489 (E_RNA) where: Base-Base interactions energy: -262.040 where: short stacking energy: -110.075 Base-Backbone interact. energy: -0.951 local terms energy: -124.973949 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -30.400 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: 8, replica: 1 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -384.035868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.035868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.494347 (E_RNA) where: Base-Base interactions energy: -257.531 where: short stacking energy: -114.145 Base-Backbone interact. energy: -0.502 local terms energy: -130.461174 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -34.429 Dist. restrs. and SS energy: 4.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -372.195682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.195682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.554453 (E_RNA) where: Base-Base interactions energy: -251.046 where: short stacking energy: -115.149 Base-Backbone interact. energy: -1.029 local terms energy: -120.479519 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -29.434 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: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -354.405744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.405744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.645690 (E_RNA) where: Base-Base interactions energy: -236.857 where: short stacking energy: -108.779 Base-Backbone interact. energy: -0.480 local terms energy: -117.309032 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: -30.787 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: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -467.426313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.426313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.555700 (E_RNA) where: Base-Base interactions energy: -319.602 where: short stacking energy: -134.778 Base-Backbone interact. energy: -0.933 local terms energy: -147.020880 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -39.450 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: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -456.562392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.562392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.802166 (E_RNA) where: Base-Base interactions energy: -306.055 where: short stacking energy: -150.643 Base-Backbone interact. energy: -0.060 local terms energy: -150.687340 where: bonds (distance) C4'-P energy: -29.250 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -47.781 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: 19 Temperature: 1.000000 Total energy: -440.446501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.446501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.603375 (E_RNA) where: Base-Base interactions energy: -308.884 where: short stacking energy: -136.080 Base-Backbone interact. energy: -0.298 local terms energy: -131.421617 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -40.389 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: 7 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -432.014735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.014735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.406117 (E_RNA) where: Base-Base interactions energy: -294.430 where: short stacking energy: -125.981 Base-Backbone interact. energy: 0.078 local terms energy: -139.053954 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -35.193 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: 5, replica: 9 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -426.154355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.154355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.388026 (E_RNA) where: Base-Base interactions energy: -296.527 where: short stacking energy: -133.738 Base-Backbone interact. energy: -1.854 local terms energy: -128.006368 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -42.001 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: 19 Temperature: 1.150000 Total energy: -412.752764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.752764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.170973 (E_RNA) where: Base-Base interactions energy: -286.058 where: short stacking energy: -134.368 Base-Backbone interact. energy: 1.901 local terms energy: -131.013939 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -37.853 Dist. restrs. and SS energy: 2.418 (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: 6 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -374.458928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.458928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.895129 (E_RNA) where: Base-Base interactions energy: -247.249 where: short stacking energy: -119.582 Base-Backbone interact. energy: -0.520 local terms energy: -127.126245 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -23.714 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -34.582 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -362.744320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.744320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.636794 (E_RNA) where: Base-Base interactions energy: -239.060 where: short stacking energy: -105.112 Base-Backbone interact. energy: -0.459 local terms energy: -124.117329 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -32.274 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -357.461245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.461245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.865315 (E_RNA) where: Base-Base interactions energy: -236.189 where: short stacking energy: -103.311 Base-Backbone interact. energy: -0.842 local terms energy: -126.833403 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -32.320 Dist. restrs. and SS energy: 6.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -380.613730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.613730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.039191 (E_RNA) where: Base-Base interactions energy: -264.213 where: short stacking energy: -114.567 Base-Backbone interact. energy: -0.260 local terms energy: -116.566584 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -31.306 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: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -474.953425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.953425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.965699 (E_RNA) where: Base-Base interactions energy: -319.446 where: short stacking energy: -153.966 Base-Backbone interact. energy: -0.359 local terms energy: -155.161048 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -46.076 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: 10 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -471.098112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.098112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.232881 (E_RNA) where: Base-Base interactions energy: -329.120 where: short stacking energy: -128.469 Base-Backbone interact. energy: -0.999 local terms energy: -141.113165 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -35.685 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: 8 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -447.828273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.828273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.280919 (E_RNA) where: Base-Base interactions energy: -293.323 where: short stacking energy: -137.810 Base-Backbone interact. energy: -0.868 local terms energy: -154.089032 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -43.664 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: 4, replica: 7 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -434.517198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.517198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.753089 (E_RNA) where: Base-Base interactions energy: -299.713 where: short stacking energy: -138.358 Base-Backbone interact. energy: -0.103 local terms energy: -134.937405 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -42.189 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: 9 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -426.235226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.235226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.643804 (E_RNA) where: Base-Base interactions energy: -285.335 where: short stacking energy: -136.882 Base-Backbone interact. energy: -0.292 local terms energy: -141.016501 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -40.318 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: 6, replica: 3 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -386.383912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.383912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.111527 (E_RNA) where: Base-Base interactions energy: -264.360 where: short stacking energy: -119.940 Base-Backbone interact. energy: -0.073 local terms energy: -122.678406 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -30.789 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: 7, replica: 5 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -377.752102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.752102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.885622 (E_RNA) where: Base-Base interactions energy: -262.328 where: short stacking energy: -121.702 Base-Backbone interact. energy: -1.060 local terms energy: -114.497659 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -30.579 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: 6 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -360.070352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.070352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.764227 (E_RNA) where: Base-Base interactions energy: -244.488 where: short stacking energy: -111.180 Base-Backbone interact. energy: -0.140 local terms energy: -116.135801 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -30.902 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -357.516313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.516313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.025563 (E_RNA) where: Base-Base interactions energy: -250.262 where: short stacking energy: -115.920 Base-Backbone interact. energy: -0.121 local terms energy: -107.642087 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -9.349 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -32.438 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: 10, replica: 1 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -326.355515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.355515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.840959 (E_RNA) where: Base-Base interactions energy: -226.127 where: short stacking energy: -104.451 Base-Backbone interact. energy: -0.075 local terms energy: -107.639299 where: bonds (distance) C4'-P energy: -29.214 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -22.392 flat angles P-C4'-P energy: -9.619 tors. eta vs tors. theta energy: -28.469 Dist. restrs. and SS energy: 7.485 (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: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -466.634772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.634772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.725769 (E_RNA) where: Base-Base interactions energy: -322.608 where: short stacking energy: -151.741 Base-Backbone interact. energy: -0.064 local terms energy: -144.053126 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -44.562 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: 10 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -469.039706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.039706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.347630 (E_RNA) where: Base-Base interactions energy: -323.979 where: short stacking energy: -128.223 Base-Backbone interact. energy: -1.143 local terms energy: -144.225598 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -38.167 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -442.623281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.623281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.839254 (E_RNA) where: Base-Base interactions energy: -303.414 where: short stacking energy: -133.271 Base-Backbone interact. energy: -0.101 local terms energy: -139.324359 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -41.714 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: 4, replica: 7 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -446.669100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.669100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.995585 (E_RNA) where: Base-Base interactions energy: -301.850 where: short stacking energy: -149.308 Base-Backbone interact. energy: -0.033 local terms energy: -146.113084 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -17.341 flat angles C4'-P-C4' energy: -35.415 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -45.195 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: 5, replica: 9 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -421.075188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.075188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.324684 (E_RNA) where: Base-Base interactions energy: -289.967 where: short stacking energy: -123.724 Base-Backbone interact. energy: -0.898 local terms energy: -130.459010 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -39.777 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: 5 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -387.973922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.973922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.869280 (E_RNA) where: Base-Base interactions energy: -251.612 where: short stacking energy: -126.434 Base-Backbone interact. energy: 0.170 local terms energy: -137.427454 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -38.214 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -387.042802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.042802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.435321 (E_RNA) where: Base-Base interactions energy: -269.893 where: short stacking energy: -129.573 Base-Backbone interact. energy: -0.156 local terms energy: -117.385646 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -36.811 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: 2 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -367.445082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.445082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.583242 (E_RNA) where: Base-Base interactions energy: -243.827 where: short stacking energy: -104.556 Base-Backbone interact. energy: -0.325 local terms energy: -123.430673 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -33.184 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: 6 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -332.152666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.152666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.094297 (E_RNA) where: Base-Base interactions energy: -229.841 where: short stacking energy: -101.844 Base-Backbone interact. energy: 1.348 local terms energy: -104.601757 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -20.361 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -23.827 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -326.966420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.966420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.395077 (E_RNA) where: Base-Base interactions energy: -223.473 where: short stacking energy: -93.350 Base-Backbone interact. energy: -0.643 local terms energy: -111.279227 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -16.982 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -25.912 Dist. restrs. and SS energy: 8.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -472.998579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.998579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.294119 (E_RNA) where: Base-Base interactions energy: -330.166 where: short stacking energy: -147.240 Base-Backbone interact. energy: -0.729 local terms energy: -142.398705 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -38.317 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: 2, replica: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -458.107541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.107541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.224979 (E_RNA) where: Base-Base interactions energy: -311.777 where: short stacking energy: -140.626 Base-Backbone interact. energy: -0.048 local terms energy: -147.399873 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -32.004 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -43.411 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: 3, replica: 8 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -447.862551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.862551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.104800 (E_RNA) where: Base-Base interactions energy: -309.242 where: short stacking energy: -130.306 Base-Backbone interact. energy: -0.096 local terms energy: -138.766595 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -35.282 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -439.396330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.396330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.509225 (E_RNA) where: Base-Base interactions energy: -289.832 where: short stacking energy: -128.015 Base-Backbone interact. energy: -0.004 local terms energy: -149.673312 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -41.960 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: 9 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -426.786979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.786979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.448920 (E_RNA) where: Base-Base interactions energy: -294.784 where: short stacking energy: -126.992 Base-Backbone interact. energy: -0.744 local terms energy: -131.920746 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -39.990 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: 6, replica: 5 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -401.182822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.182822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.468417 (E_RNA) where: Base-Base interactions energy: -272.682 where: short stacking energy: -118.794 Base-Backbone interact. energy: -0.318 local terms energy: -128.468484 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -31.117 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: 3 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -389.463450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.463450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.698289 (E_RNA) where: Base-Base interactions energy: -261.135 where: short stacking energy: -129.247 Base-Backbone interact. energy: -0.437 local terms energy: -128.126457 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -36.622 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: 2 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -357.364304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.364304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.426465 (E_RNA) where: Base-Base interactions energy: -241.928 where: short stacking energy: -117.297 Base-Backbone interact. energy: -0.205 local terms energy: -116.293440 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -30.761 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: 9, replica: 1 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -363.059433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.059433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.360868 (E_RNA) where: Base-Base interactions energy: -248.333 where: short stacking energy: -105.714 Base-Backbone interact. energy: -0.073 local terms energy: -121.955452 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -31.714 Dist. restrs. and SS energy: 7.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -341.475613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.475613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.048843 (E_RNA) where: Base-Base interactions energy: -225.942 where: short stacking energy: -107.637 Base-Backbone interact. energy: 0.007 local terms energy: -116.113101 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -22.337 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -31.762 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -465.448251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.448251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.651455 (E_RNA) where: Base-Base interactions energy: -315.820 where: short stacking energy: -132.033 Base-Backbone interact. energy: -0.634 local terms energy: -149.196889 where: bonds (distance) C4'-P energy: -30.393 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -38.068 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: 23 Temperature: 0.950000 Total energy: -469.079378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.079378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.709000 (E_RNA) where: Base-Base interactions energy: -322.896 where: short stacking energy: -143.717 Base-Backbone interact. energy: -0.122 local terms energy: -146.690882 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -43.863 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: 3, replica: 8 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -452.611096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.611096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.760487 (E_RNA) where: Base-Base interactions energy: -319.185 where: short stacking energy: -137.987 Base-Backbone interact. energy: -0.091 local terms energy: -133.484912 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -36.473 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: 9 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -447.856725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.856725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.020882 (E_RNA) where: Base-Base interactions energy: -308.125 where: short stacking energy: -144.450 Base-Backbone interact. energy: 0.300 local terms energy: -140.195838 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -43.682 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: 7 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -449.279043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.279043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.509247 (E_RNA) where: Base-Base interactions energy: -314.905 where: short stacking energy: -143.123 Base-Backbone interact. energy: -0.205 local terms energy: -134.398740 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -40.232 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: 3 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -401.025722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.025722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.163013 (E_RNA) where: Base-Base interactions energy: -281.686 where: short stacking energy: -130.204 Base-Backbone interact. energy: -0.086 local terms energy: -119.390773 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -18.074 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -37.206 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: 7, replica: 5 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -381.482923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.482923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.812061 (E_RNA) where: Base-Base interactions energy: -244.268 where: short stacking energy: -113.855 Base-Backbone interact. energy: -0.626 local terms energy: -136.918094 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -37.917 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -383.612919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.612919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.592846 (E_RNA) where: Base-Base interactions energy: -257.042 where: short stacking energy: -115.588 Base-Backbone interact. energy: -0.244 local terms energy: -131.307736 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -37.812 Dist. restrs. and SS energy: 4.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -372.356138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.356138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.860836 (E_RNA) where: Base-Base interactions energy: -258.291 where: short stacking energy: -125.550 Base-Backbone interact. energy: -0.056 local terms energy: -114.513300 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -40.294 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: 10, replica: 6 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -345.116014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.116014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.759170 (E_RNA) where: Base-Base interactions energy: -237.583 where: short stacking energy: -109.739 Base-Backbone interact. energy: -0.273 local terms energy: -107.903363 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -16.033 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -29.536 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: 24 Temperature: 0.900000 Total energy: -454.647107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.647107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.045444 (E_RNA) where: Base-Base interactions energy: -306.236 where: short stacking energy: -131.200 Base-Backbone interact. energy: -0.088 local terms energy: -148.721361 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -39.828 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: 2, replica: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -468.259142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.259142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.358571 (E_RNA) where: Base-Base interactions energy: -323.188 where: short stacking energy: -147.998 Base-Backbone interact. energy: -0.000 local terms energy: -147.170391 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -45.940 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -446.755353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.755353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.006637 (E_RNA) where: Base-Base interactions energy: -304.121 where: short stacking energy: -134.397 Base-Backbone interact. energy: -0.321 local terms energy: -142.564366 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -43.869 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: 8 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -440.025821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.025821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.414144 (E_RNA) where: Base-Base interactions energy: -300.659 where: short stacking energy: -129.821 Base-Backbone interact. energy: -0.231 local terms energy: -139.523768 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -38.098 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: 3 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -423.412301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.412301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.519008 (E_RNA) where: Base-Base interactions energy: -290.690 where: short stacking energy: -120.906 Base-Backbone interact. energy: -0.493 local terms energy: -132.335858 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -32.630 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: 24 Temperature: 1.150000 Total energy: -433.785519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.785519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.171458 (E_RNA) where: Base-Base interactions energy: -300.999 where: short stacking energy: -131.004 Base-Backbone interact. energy: -0.982 local terms energy: -132.190801 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -38.846 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: 5 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -383.613376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.613376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.964880 (E_RNA) where: Base-Base interactions energy: -262.449 where: short stacking energy: -130.568 Base-Backbone interact. energy: -1.232 local terms energy: -122.283775 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -24.099 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -36.619 Dist. restrs. and SS energy: 2.352 (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: 24 Temperature: 1.250000 Total energy: -380.055233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.055233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.371236 (E_RNA) where: Base-Base interactions energy: -259.327 where: short stacking energy: -122.559 Base-Backbone interact. energy: -1.144 local terms energy: -119.900139 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -35.910 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: 9, replica: 2 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -351.912979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.912979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.335246 (E_RNA) where: Base-Base interactions energy: -239.777 where: short stacking energy: -103.504 Base-Backbone interact. energy: -0.503 local terms energy: -112.055054 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -25.321 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: 10, replica: 6 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -351.805352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.805352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.174989 (E_RNA) where: Base-Base interactions energy: -242.488 where: short stacking energy: -104.677 Base-Backbone interact. energy: 0.492 local terms energy: -110.178170 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -23.263 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -29.959 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -472.779289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.779289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.016230 (E_RNA) where: Base-Base interactions energy: -322.589 where: short stacking energy: -139.556 Base-Backbone interact. energy: 1.518 local terms energy: -151.945961 where: bonds (distance) C4'-P energy: -31.516 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -39.391 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -470.676590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.676590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.016595 (E_RNA) where: Base-Base interactions energy: -327.041 where: short stacking energy: -147.690 Base-Backbone interact. energy: -0.280 local terms energy: -144.695111 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -44.775 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -447.618021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.618021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.906238 (E_RNA) where: Base-Base interactions energy: -292.800 where: short stacking energy: -140.615 Base-Backbone interact. energy: -0.414 local terms energy: -154.692714 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -45.216 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: 25 Temperature: 1.050000 Total energy: -443.130913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.130913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.339309 (E_RNA) where: Base-Base interactions energy: -302.792 where: short stacking energy: -135.689 Base-Backbone interact. energy: -0.436 local terms energy: -140.110481 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -32.293 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -40.257 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -431.596436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.596436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.680519 (E_RNA) where: Base-Base interactions energy: -306.967 where: short stacking energy: -109.734 Base-Backbone interact. energy: -1.111 local terms energy: -123.602768 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -33.953 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -428.084568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.084568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.347158 (E_RNA) where: Base-Base interactions energy: -287.820 where: short stacking energy: -111.453 Base-Backbone interact. energy: -0.179 local terms energy: -140.348256 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -40.228 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -412.701456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.701456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.543626 (E_RNA) where: Base-Base interactions energy: -280.601 where: short stacking energy: -130.438 Base-Backbone interact. energy: -0.251 local terms energy: -133.691946 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -39.639 Dist. restrs. and SS energy: 1.842 (S_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: -354.989558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.989558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.754010 (E_RNA) where: Base-Base interactions energy: -234.317 where: short stacking energy: -101.979 Base-Backbone interact. energy: -0.269 local terms energy: -121.168092 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -30.585 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -369.140094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.140094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.181757 (E_RNA) where: Base-Base interactions energy: -252.527 where: short stacking energy: -128.743 Base-Backbone interact. energy: -0.056 local terms energy: -116.597979 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -17.412 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -34.720 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -344.469585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.469585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.344107 (E_RNA) where: Base-Base interactions energy: -232.146 where: short stacking energy: -105.847 Base-Backbone interact. energy: -1.181 local terms energy: -112.017262 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -9.001 tors. eta vs tors. theta energy: -27.509 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -483.507014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.507014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.482483 (E_RNA) where: Base-Base interactions energy: -326.845 where: short stacking energy: -149.468 Base-Backbone interact. energy: -0.100 local terms energy: -157.536844 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -45.698 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. 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: -458.768548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.768548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.114835 (E_RNA) where: Base-Base interactions energy: -322.320 where: short stacking energy: -148.762 Base-Backbone interact. energy: -0.423 local terms energy: -136.372607 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -38.993 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: 9 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -458.084814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.084814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.300243 (E_RNA) where: Base-Base interactions energy: -307.833 where: short stacking energy: -147.731 Base-Backbone interact. energy: -0.163 local terms energy: -150.304459 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -44.887 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: 3 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -436.759812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.759812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.094092 (E_RNA) where: Base-Base interactions energy: -296.442 where: short stacking energy: -124.380 Base-Backbone interact. energy: -0.010 local terms energy: -140.642338 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -36.491 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: 5, replica: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -447.606186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.606186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.459449 (E_RNA) where: Base-Base interactions energy: -309.621 where: short stacking energy: -133.541 Base-Backbone interact. energy: -0.175 local terms energy: -140.663092 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -34.842 Dist. restrs. and SS energy: 2.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -429.032266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.032266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.678433 (E_RNA) where: Base-Base interactions energy: -305.811 where: short stacking energy: -126.364 Base-Backbone interact. energy: -0.026 local terms energy: -123.841754 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -36.251 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: 5 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -415.795863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.795863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.430742 (E_RNA) where: Base-Base interactions energy: -280.253 where: short stacking energy: -126.793 Base-Backbone interact. energy: -0.154 local terms energy: -136.024045 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -44.539 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: 8, replica: 2 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -383.229191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.229191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.431089 (E_RNA) where: Base-Base interactions energy: -266.185 where: short stacking energy: -111.364 Base-Backbone interact. energy: -0.330 local terms energy: -116.916133 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -10.197 tors. eta vs tors. theta energy: -32.191 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: 6 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -367.157065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.157065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.605100 (E_RNA) where: Base-Base interactions energy: -250.109 where: short stacking energy: -111.344 Base-Backbone interact. energy: -0.819 local terms energy: -116.677496 where: bonds (distance) C4'-P energy: -11.830 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -35.055 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: 10, replica: 1 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -343.849148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.849148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.824731 (E_RNA) where: Base-Base interactions energy: -236.467 where: short stacking energy: -105.836 Base-Backbone interact. energy: -0.131 local terms energy: -110.226324 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -7.547 tors. eta vs tors. theta energy: -27.966 Dist. restrs. and SS energy: 2.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -471.324619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.324619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.239373 (E_RNA) where: Base-Base interactions energy: -313.046 where: short stacking energy: -147.114 Base-Backbone interact. energy: -0.827 local terms energy: -158.366276 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -44.845 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: 2, replica: 9 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -458.463400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.463400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.534940 (E_RNA) where: Base-Base interactions energy: -309.016 where: short stacking energy: -141.167 Base-Backbone interact. energy: -0.244 local terms energy: -149.275089 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -42.442 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: 3, replica: 10 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -440.776198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.776198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.977354 (E_RNA) where: Base-Base interactions energy: -311.598 where: short stacking energy: -141.451 Base-Backbone interact. energy: -0.369 local terms energy: -129.009916 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -38.404 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: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -451.084062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.084062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.425495 (E_RNA) where: Base-Base interactions energy: -309.163 where: short stacking energy: -135.520 Base-Backbone interact. energy: -0.359 local terms energy: -141.903535 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -38.705 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: 27 Temperature: 1.100000 Total energy: -434.533785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.533785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.555847 (E_RNA) where: Base-Base interactions energy: -295.361 where: short stacking energy: -151.380 Base-Backbone interact. energy: -0.001 local terms energy: -140.193400 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -46.257 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -407.124372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.124372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.341656 (E_RNA) where: Base-Base interactions energy: -268.955 where: short stacking energy: -127.617 Base-Backbone interact. energy: -0.968 local terms energy: -137.418175 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -39.738 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: 5 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -397.033492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.033492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.239803 (E_RNA) where: Base-Base interactions energy: -281.773 where: short stacking energy: -123.233 Base-Backbone interact. energy: 0.033 local terms energy: -115.499329 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -14.073 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -36.351 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -373.184575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.184575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.211859 (E_RNA) where: Base-Base interactions energy: -251.951 where: short stacking energy: -113.212 Base-Backbone interact. energy: -0.164 local terms energy: -122.096159 where: bonds (distance) C4'-P energy: -30.384 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -9.539 tors. eta vs tors. theta energy: -30.771 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -391.816628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.816628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.201071 (E_RNA) where: Base-Base interactions energy: -260.697 where: short stacking energy: -110.414 Base-Backbone interact. energy: -0.369 local terms energy: -131.135743 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -36.822 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: 1 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -370.274905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.274905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.511090 (E_RNA) where: Base-Base interactions energy: -257.655 where: short stacking energy: -110.925 Base-Backbone interact. energy: -0.152 local terms energy: -112.703516 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -21.390 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -27.448 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -475.338445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.338445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.992562 (E_RNA) where: Base-Base interactions energy: -322.751 where: short stacking energy: -150.584 Base-Backbone interact. energy: -0.414 local terms energy: -153.827790 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -46.860 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: 2, replica: 9 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -458.650438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.650438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.004599 (E_RNA) where: Base-Base interactions energy: -308.908 where: short stacking energy: -148.993 Base-Backbone interact. energy: -0.433 local terms energy: -149.663338 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -46.623 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: 3, replica: 7 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -447.164776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.164776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.260851 (E_RNA) where: Base-Base interactions energy: -304.112 where: short stacking energy: -126.299 Base-Backbone interact. energy: -0.320 local terms energy: -142.829227 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -37.231 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: 10 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -429.437125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.437125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.989614 (E_RNA) where: Base-Base interactions energy: -288.158 where: short stacking energy: -125.416 Base-Backbone interact. energy: -0.154 local terms energy: -141.677820 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -36.980 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: 5, replica: 8 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -438.335228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.335228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.518809 (E_RNA) where: Base-Base interactions energy: -293.124 where: short stacking energy: -137.877 Base-Backbone interact. energy: -0.797 local terms energy: -146.598277 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -45.469 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -435.237105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.237105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.526239 (E_RNA) where: Base-Base interactions energy: -292.853 where: short stacking energy: -146.391 Base-Backbone interact. energy: -0.297 local terms energy: -142.375899 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -43.149 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: 28 Temperature: 1.200000 Total energy: -415.006219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.006219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.660944 (E_RNA) where: Base-Base interactions energy: -286.341 where: short stacking energy: -136.155 Base-Backbone interact. energy: -0.523 local terms energy: -131.796561 where: bonds (distance) C4'-P energy: -14.254 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -43.692 Dist. restrs. and SS energy: 3.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -356.750680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.750680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.299117 (E_RNA) where: Base-Base interactions energy: -230.182 where: short stacking energy: -117.614 Base-Backbone interact. energy: -0.531 local terms energy: -126.585838 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -28.662 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: 9, replica: 2 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -347.437790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.437790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.681094 (E_RNA) where: Base-Base interactions energy: -229.883 where: short stacking energy: -102.271 Base-Backbone interact. energy: -0.654 local terms energy: -117.143908 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -27.318 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -358.484884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.484884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.930771 (E_RNA) where: Base-Base interactions energy: -246.513 where: short stacking energy: -118.171 Base-Backbone interact. energy: 0.752 local terms energy: -113.170380 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -35.896 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: 4 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -474.700990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.700990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.332088 (E_RNA) where: Base-Base interactions energy: -331.071 where: short stacking energy: -146.190 Base-Backbone interact. energy: -0.428 local terms energy: -144.832912 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -43.663 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. 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: -462.854646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.854646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.103336 (E_RNA) where: Base-Base interactions energy: -331.262 where: short stacking energy: -144.116 Base-Backbone interact. energy: -0.279 local terms energy: -131.562487 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -39.764 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: 9 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -460.061134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.061134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.126798 (E_RNA) where: Base-Base interactions energy: -316.511 where: short stacking energy: -151.625 Base-Backbone interact. energy: -0.328 local terms energy: -143.287723 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -42.535 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: 8 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -448.353779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.353779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.061498 (E_RNA) where: Base-Base interactions energy: -298.269 where: short stacking energy: -146.467 Base-Backbone interact. energy: -0.005 local terms energy: -151.787718 where: bonds (distance) C4'-P energy: -33.105 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -43.117 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: 5, replica: 10 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -429.122145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.122145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.135759 (E_RNA) where: Base-Base interactions energy: -294.777 where: short stacking energy: -136.417 Base-Backbone interact. energy: 1.443 local terms energy: -135.801647 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -41.171 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -434.368378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.368378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.866066 (E_RNA) where: Base-Base interactions energy: -292.982 where: short stacking energy: -140.655 Base-Backbone interact. energy: 0.287 local terms energy: -142.170932 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -44.847 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: 7, replica: 6 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -421.992290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.992290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.347408 (E_RNA) where: Base-Base interactions energy: -280.790 where: short stacking energy: -137.307 Base-Backbone interact. energy: -0.001 local terms energy: -141.556223 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -41.232 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: 8, replica: 2 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -370.045494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.045494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.565835 (E_RNA) where: Base-Base interactions energy: -242.020 where: short stacking energy: -110.601 Base-Backbone interact. energy: -0.691 local terms energy: -127.855019 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -31.110 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: 5 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -378.533431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.533431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.456113 (E_RNA) where: Base-Base interactions energy: -246.531 where: short stacking energy: -111.640 Base-Backbone interact. energy: -0.365 local terms energy: -133.559820 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -33.779 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: 10, replica: 1 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -389.016713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.016713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.120493 (E_RNA) where: Base-Base interactions energy: -287.763 where: short stacking energy: -113.984 Base-Backbone interact. energy: 0.722 local terms energy: -102.078901 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -20.410 flat angles P-C4'-P energy: -8.479 tors. eta vs tors. theta energy: -35.747 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -472.869511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.869511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.013814 (E_RNA) where: Base-Base interactions energy: -331.688 where: short stacking energy: -150.226 Base-Backbone interact. energy: -0.385 local terms energy: -141.941128 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -46.776 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: 2, replica: 7 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -458.036379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.036379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.195077 (E_RNA) where: Base-Base interactions energy: -311.447 where: short stacking energy: -132.765 Base-Backbone interact. energy: -0.210 local terms energy: -146.537552 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -40.384 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: 9 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -452.109685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.109685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.268886 (E_RNA) where: Base-Base interactions energy: -305.037 where: short stacking energy: -150.655 Base-Backbone interact. energy: -0.099 local terms energy: -147.132846 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -45.664 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: 8 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -440.946382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.946382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.176582 (E_RNA) where: Base-Base interactions energy: -296.164 where: short stacking energy: -136.843 Base-Backbone interact. energy: -0.093 local terms energy: -144.919645 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -44.525 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: 10 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -429.540479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.540479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.489892 (E_RNA) where: Base-Base interactions energy: -289.132 where: short stacking energy: -135.914 Base-Backbone interact. energy: -0.019 local terms energy: -142.339200 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -43.540 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: 6, replica: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -402.963235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.963235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.118969 (E_RNA) where: Base-Base interactions energy: -274.363 where: short stacking energy: -123.306 Base-Backbone interact. energy: -0.080 local terms energy: -128.675870 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -33.384 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: 2 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -366.987499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.987499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.440902 (E_RNA) where: Base-Base interactions energy: -256.043 where: short stacking energy: -115.176 Base-Backbone interact. energy: -0.048 local terms energy: -111.349724 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -23.263 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -403.460020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.460020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.733528 (E_RNA) where: Base-Base interactions energy: -268.618 where: short stacking energy: -127.955 Base-Backbone interact. energy: -0.157 local terms energy: -134.959119 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -40.487 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: 9, replica: 1 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -399.556174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.556174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.558175 (E_RNA) where: Base-Base interactions energy: -279.618 where: short stacking energy: -116.887 Base-Backbone interact. energy: -0.218 local terms energy: -119.722045 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -34.392 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -343.945450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.945450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.448266 (E_RNA) where: Base-Base interactions energy: -223.440 where: short stacking energy: -107.003 Base-Backbone interact. energy: -1.085 local terms energy: -119.923369 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -26.418 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: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -468.386121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.386121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.688677 (E_RNA) where: Base-Base interactions energy: -325.307 where: short stacking energy: -146.324 Base-Backbone interact. energy: -0.006 local terms energy: -144.375676 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -45.303 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: 2, replica: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -462.880267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.880267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.149777 (E_RNA) where: Base-Base interactions energy: -319.260 where: short stacking energy: -135.237 Base-Backbone interact. energy: -0.513 local terms energy: -143.376254 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -39.326 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: 31 Temperature: 1.000000 Total energy: -449.594483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.594483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.654903 (E_RNA) where: Base-Base interactions energy: -302.499 where: short stacking energy: -148.722 Base-Backbone interact. energy: 0.204 local terms energy: -147.359916 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -42.597 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -444.159168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.159168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.062408 (E_RNA) where: Base-Base interactions energy: -307.123 where: short stacking energy: -133.289 Base-Backbone interact. energy: -0.263 local terms energy: -138.676344 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -38.127 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: 5, replica: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -437.569257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.569257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.854816 (E_RNA) where: Base-Base interactions energy: -294.766 where: short stacking energy: -140.397 Base-Backbone interact. energy: -0.009 local terms energy: -143.079346 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -41.987 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: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -429.024731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.024731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.155935 (E_RNA) where: Base-Base interactions energy: -290.747 where: short stacking energy: -124.599 Base-Backbone interact. energy: -0.252 local terms energy: -138.157007 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -36.442 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: 2 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -405.329262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.329262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.382071 (E_RNA) where: Base-Base interactions energy: -272.423 where: short stacking energy: -126.699 Base-Backbone interact. energy: -1.681 local terms energy: -132.278212 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -39.226 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -407.831243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.831243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.268839 (E_RNA) where: Base-Base interactions energy: -285.997 where: short stacking energy: -131.785 Base-Backbone interact. energy: -0.593 local terms energy: -121.679354 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -40.277 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: 9, replica: 1 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -373.528093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.528093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.865789 (E_RNA) where: Base-Base interactions energy: -268.500 where: short stacking energy: -109.431 Base-Backbone interact. energy: 0.199 local terms energy: -105.564712 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -25.082 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: 10, replica: 5 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -348.673067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.673067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.046650 (E_RNA) where: Base-Base interactions energy: -223.656 where: short stacking energy: -95.671 Base-Backbone interact. energy: 1.244 local terms energy: -126.634621 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -27.895 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: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -464.514954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.514954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.713979 (E_RNA) where: Base-Base interactions energy: -320.984 where: short stacking energy: -143.263 Base-Backbone interact. energy: -0.421 local terms energy: -143.309291 where: bonds (distance) C4'-P energy: -29.640 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -37.721 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: 2, replica: 4 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -456.225167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.225167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.847926 (E_RNA) where: Base-Base interactions energy: -312.272 where: short stacking energy: -145.558 Base-Backbone interact. energy: -0.042 local terms energy: -145.533516 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -44.733 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -455.860709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.860709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.146303 (E_RNA) where: Base-Base interactions energy: -314.908 where: short stacking energy: -140.546 Base-Backbone interact. energy: -0.231 local terms energy: -141.007512 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -45.416 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: 32 Temperature: 1.050000 Total energy: -452.231476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.231476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.329966 (E_RNA) where: Base-Base interactions energy: -314.672 where: short stacking energy: -134.580 Base-Backbone interact. energy: -0.205 local terms energy: -137.452330 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -41.137 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -406.634560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.634560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.773981 (E_RNA) where: Base-Base interactions energy: -280.434 where: short stacking energy: -117.724 Base-Backbone interact. energy: -0.846 local terms energy: -125.493966 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -35.438 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: 6, replica: 8 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -391.545640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.545640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.586310 (E_RNA) where: Base-Base interactions energy: -264.675 where: short stacking energy: -126.593 Base-Backbone interact. energy: -0.089 local terms energy: -126.821766 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -36.098 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -384.360267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.360267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.751954 (E_RNA) where: Base-Base interactions energy: -252.279 where: short stacking energy: -112.064 Base-Backbone interact. energy: 2.199 local terms energy: -134.672067 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -34.214 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -394.783611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.783611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.366181 (E_RNA) where: Base-Base interactions energy: -259.905 where: short stacking energy: -122.383 Base-Backbone interact. energy: -0.683 local terms energy: -134.777714 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -39.641 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: 5 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -352.347855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.347855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.525458 (E_RNA) where: Base-Base interactions energy: -240.653 where: short stacking energy: -112.465 Base-Backbone interact. energy: -0.602 local terms energy: -111.270351 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -20.084 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -32.407 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: 1 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -364.625665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.625665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.752874 (E_RNA) where: Base-Base interactions energy: -241.416 where: short stacking energy: -114.739 Base-Backbone interact. energy: -0.009 local terms energy: -125.327999 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -36.616 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: 1, replica: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -462.875387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.875387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.919224 (E_RNA) where: Base-Base interactions energy: -319.706 where: short stacking energy: -135.550 Base-Backbone interact. energy: -0.274 local terms energy: -142.939595 where: bonds (distance) C4'-P energy: -30.485 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -38.154 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: 9 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -463.064644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.064644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.070154 (E_RNA) where: Base-Base interactions energy: -320.834 where: short stacking energy: -147.206 Base-Backbone interact. energy: -0.059 local terms energy: -142.177604 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -45.756 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -465.258234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.258234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.621592 (E_RNA) where: Base-Base interactions energy: -314.889 where: short stacking energy: -140.991 Base-Backbone interact. energy: -0.060 local terms energy: -150.672696 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -43.548 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: 10 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -450.354400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.354400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.470643 (E_RNA) where: Base-Base interactions energy: -308.949 where: short stacking energy: -138.997 Base-Backbone interact. energy: -0.035 local terms energy: -141.487098 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -39.487 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: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -421.255680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.255680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.444441 (E_RNA) where: Base-Base interactions energy: -300.391 where: short stacking energy: -126.008 Base-Backbone interact. energy: -0.556 local terms energy: -120.497087 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -35.882 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: 6 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -435.161743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.161743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.565575 (E_RNA) where: Base-Base interactions energy: -293.373 where: short stacking energy: -132.809 Base-Backbone interact. energy: 0.802 local terms energy: -142.994276 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -42.026 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -362.787894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.787894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.366241 (E_RNA) where: Base-Base interactions energy: -246.060 where: short stacking energy: -114.887 Base-Backbone interact. energy: -0.287 local terms energy: -117.019182 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -30.513 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: 8, replica: 2 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -374.688150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.688150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.960477 (E_RNA) where: Base-Base interactions energy: -249.762 where: short stacking energy: -111.171 Base-Backbone interact. energy: 0.002 local terms energy: -125.200652 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -34.876 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: 5 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -360.441390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.441390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.551582 (E_RNA) where: Base-Base interactions energy: -242.484 where: short stacking energy: -103.801 Base-Backbone interact. energy: 0.701 local terms energy: -121.768661 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -31.124 Dist. restrs. and SS energy: 3.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -348.937925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.937925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.494430 (E_RNA) where: Base-Base interactions energy: -230.380 where: short stacking energy: -100.432 Base-Backbone interact. energy: 2.407 local terms energy: -121.521086 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -31.359 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: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -457.374725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.374725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.665359 (E_RNA) where: Base-Base interactions energy: -312.777 where: short stacking energy: -135.710 Base-Backbone interact. energy: -0.482 local terms energy: -144.406154 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -35.703 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -473.489680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.489680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.599576 (E_RNA) where: Base-Base interactions energy: -323.042 where: short stacking energy: -149.028 Base-Backbone interact. energy: -1.103 local terms energy: -150.454924 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -44.911 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -451.268982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.268982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.790374 (E_RNA) where: Base-Base interactions energy: -307.684 where: short stacking energy: -136.364 Base-Backbone interact. energy: -0.277 local terms energy: -143.829702 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -42.539 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: 4, replica: 10 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -428.952018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.952018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.291723 (E_RNA) where: Base-Base interactions energy: -298.221 where: short stacking energy: -131.196 Base-Backbone interact. energy: -0.032 local terms energy: -131.038711 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -39.970 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: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -419.668987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.668987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.843364 (E_RNA) where: Base-Base interactions energy: -285.018 where: short stacking energy: -137.536 Base-Backbone interact. energy: -0.486 local terms energy: -134.339363 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -35.187 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -409.694292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.694292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.959941 (E_RNA) where: Base-Base interactions energy: -286.383 where: short stacking energy: -136.371 Base-Backbone interact. energy: -0.452 local terms energy: -123.125361 where: bonds (distance) C4'-P energy: -12.515 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -40.741 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -393.824570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.824570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.322129 (E_RNA) where: Base-Base interactions energy: -267.003 where: short stacking energy: -127.855 Base-Backbone interact. energy: 1.088 local terms energy: -128.406745 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -39.920 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: 8, replica: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -329.895182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.895182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.303687 (E_RNA) where: Base-Base interactions energy: -221.249 where: short stacking energy: -94.063 Base-Backbone interact. energy: 0.007 local terms energy: -109.062270 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -23.009 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: 9, replica: 5 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -367.282004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.282004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.014277 (E_RNA) where: Base-Base interactions energy: -247.167 where: short stacking energy: -114.689 Base-Backbone interact. energy: 1.090 local terms energy: -122.937031 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -33.354 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: 10, replica: 1 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -330.525830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.525830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.689178 (E_RNA) where: Base-Base interactions energy: -216.730 where: short stacking energy: -107.434 Base-Backbone interact. energy: -0.437 local terms energy: -113.522110 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -25.687 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: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -455.439651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.439651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.755133 (E_RNA) where: Base-Base interactions energy: -313.709 where: short stacking energy: -136.155 Base-Backbone interact. energy: -0.334 local terms energy: -141.711892 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -40.090 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: 9 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -471.409256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.409256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.496055 (E_RNA) where: Base-Base interactions energy: -331.885 where: short stacking energy: -145.614 Base-Backbone interact. energy: -0.099 local terms energy: -141.511365 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -47.202 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -459.778368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.778368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.983961 (E_RNA) where: Base-Base interactions energy: -322.000 where: short stacking energy: -147.403 Base-Backbone interact. energy: -1.505 local terms energy: -136.478812 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -18.563 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -40.869 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: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -449.635510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.635510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.995069 (E_RNA) where: Base-Base interactions energy: -304.299 where: short stacking energy: -144.570 Base-Backbone interact. energy: -0.576 local terms energy: -145.120804 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -45.375 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: 10 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -431.957847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.957847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.482288 (E_RNA) where: Base-Base interactions energy: -307.250 where: short stacking energy: -138.613 Base-Backbone interact. energy: -0.487 local terms energy: -124.744980 where: bonds (distance) C4'-P energy: -13.610 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -41.523 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: 6, replica: 6 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -424.271291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.271291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.804141 (E_RNA) where: Base-Base interactions energy: -280.876 where: short stacking energy: -129.953 Base-Backbone interact. energy: -0.052 local terms energy: -143.875436 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -45.033 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: 7, replica: 2 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -392.541707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.541707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.951846 (E_RNA) where: Base-Base interactions energy: -267.150 where: short stacking energy: -128.346 Base-Backbone interact. energy: -0.794 local terms energy: -125.008067 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -38.274 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: 5 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -375.285983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.285983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.756414 (E_RNA) where: Base-Base interactions energy: -254.010 where: short stacking energy: -125.707 Base-Backbone interact. energy: -0.312 local terms energy: -121.434404 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -20.404 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -38.237 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: 9, replica: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -346.639445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.639445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.483320 (E_RNA) where: Base-Base interactions energy: -228.282 where: short stacking energy: -104.093 Base-Backbone interact. energy: -0.273 local terms energy: -118.928167 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -23.924 Dist. restrs. and SS energy: 0.844 (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: 35 Temperature: 1.350000 Total energy: -338.694187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.694187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.045733 (E_RNA) where: Base-Base interactions energy: -231.271 where: short stacking energy: -104.394 Base-Backbone interact. energy: 1.265 local terms energy: -109.039300 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -22.000 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -27.082 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: 9 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -465.093798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.093798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.247197 (E_RNA) where: Base-Base interactions energy: -312.453 where: short stacking energy: -150.512 Base-Backbone interact. energy: -0.286 local terms energy: -152.508826 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -46.941 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: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -455.081456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.081456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.206036 (E_RNA) where: Base-Base interactions energy: -301.259 where: short stacking energy: -149.593 Base-Backbone interact. energy: -0.274 local terms energy: -153.673539 where: bonds (distance) C4'-P energy: -33.016 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -41.553 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: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -449.861601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.861601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.727842 (E_RNA) where: Base-Base interactions energy: -306.212 where: short stacking energy: -135.227 Base-Backbone interact. energy: -0.031 local terms energy: -145.484943 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -43.644 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -447.305090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.305090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.640416 (E_RNA) where: Base-Base interactions energy: -317.409 where: short stacking energy: -139.680 Base-Backbone interact. energy: -0.478 local terms energy: -129.753584 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -39.902 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -438.311631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.311631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.372722 (E_RNA) where: Base-Base interactions energy: -308.295 where: short stacking energy: -144.208 Base-Backbone interact. energy: -0.042 local terms energy: -130.035108 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -40.827 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -410.253646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.253646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.416521 (E_RNA) where: Base-Base interactions energy: -281.531 where: short stacking energy: -147.747 Base-Backbone interact. energy: -0.489 local terms energy: -128.396384 where: bonds (distance) C4'-P energy: -28.920 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -8.956 tors. eta vs tors. theta energy: -40.665 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: 5 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -383.772344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.772344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.283487 (E_RNA) where: Base-Base interactions energy: -248.069 where: short stacking energy: -119.258 Base-Backbone interact. energy: -0.090 local terms energy: -136.124505 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -39.103 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: 2 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -365.045361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.045361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.411541 (E_RNA) where: Base-Base interactions energy: -252.404 where: short stacking energy: -117.297 Base-Backbone interact. energy: -1.268 local terms energy: -111.739512 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -29.217 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: 9, replica: 1 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -353.261651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.261651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.295563 (E_RNA) where: Base-Base interactions energy: -230.168 where: short stacking energy: -111.890 Base-Backbone interact. energy: -0.448 local terms energy: -123.679519 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -36.446 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: 10, replica: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -351.819998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.819998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.865445 (E_RNA) where: Base-Base interactions energy: -237.905 where: short stacking energy: -101.352 Base-Backbone interact. energy: -0.709 local terms energy: -114.252055 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -27.064 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -476.650387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.650387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.523697 (E_RNA) where: Base-Base interactions energy: -315.253 where: short stacking energy: -134.986 Base-Backbone interact. energy: -0.006 local terms energy: -163.264400 where: bonds (distance) C4'-P energy: -31.114 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -47.093 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: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -459.501498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.501498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.603676 (E_RNA) where: Base-Base interactions energy: -313.782 where: short stacking energy: -138.542 Base-Backbone interact. energy: -0.082 local terms energy: -145.740056 where: bonds (distance) C4'-P energy: -30.542 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -39.568 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -456.349389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.349389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.217394 (E_RNA) where: Base-Base interactions energy: -311.809 where: short stacking energy: -141.306 Base-Backbone interact. energy: -0.264 local terms energy: -146.143601 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -44.901 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: 4, replica: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -454.696476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.696476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.144103 (E_RNA) where: Base-Base interactions energy: -327.718 where: short stacking energy: -138.044 Base-Backbone interact. energy: -0.155 local terms energy: -127.270950 where: bonds (distance) C4'-P energy: -12.011 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -43.391 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: 37 Temperature: 1.100000 Total energy: -439.351090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.351090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.245402 (E_RNA) where: Base-Base interactions energy: -303.514 where: short stacking energy: -124.824 Base-Backbone interact. energy: -0.180 local terms energy: -137.551248 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -39.064 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -384.562793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.562793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.009755 (E_RNA) where: Base-Base interactions energy: -251.762 where: short stacking energy: -118.453 Base-Backbone interact. energy: 0.251 local terms energy: -133.498703 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -35.690 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: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -372.166771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.166771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.724686 (E_RNA) where: Base-Base interactions energy: -241.932 where: short stacking energy: -120.665 Base-Backbone interact. energy: -0.019 local terms energy: -130.773729 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -33.963 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: 8, replica: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -388.397608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.397608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.739554 (E_RNA) where: Base-Base interactions energy: -282.674 where: short stacking energy: -126.352 Base-Backbone interact. energy: -0.507 local terms energy: -105.558665 where: bonds (distance) C4'-P energy: -9.435 bonds (distance) P-C4' energy: -18.532 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -38.821 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: 1 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -346.028990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.028990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.582449 (E_RNA) where: Base-Base interactions energy: -229.186 where: short stacking energy: -100.430 Base-Backbone interact. energy: 0.836 local terms energy: -118.232819 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -33.291 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -356.599132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.599132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.062873 (E_RNA) where: Base-Base interactions energy: -238.067 where: short stacking energy: -102.687 Base-Backbone interact. energy: -0.678 local terms energy: -118.317375 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -29.931 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: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -469.345145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.345145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.449510 (E_RNA) where: Base-Base interactions energy: -320.057 where: short stacking energy: -146.086 Base-Backbone interact. energy: -0.326 local terms energy: -149.066027 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -40.312 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -467.079975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.079975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.593003 (E_RNA) where: Base-Base interactions energy: -321.820 where: short stacking energy: -145.446 Base-Backbone interact. energy: -0.295 local terms energy: -146.477875 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -46.009 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -467.427239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.427239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.851770 (E_RNA) where: Base-Base interactions energy: -325.058 where: short stacking energy: -155.224 Base-Backbone interact. energy: -0.123 local terms energy: -142.670800 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -43.742 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: 38 Temperature: 1.050000 Total energy: -451.159629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.159629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.593400 (E_RNA) where: Base-Base interactions energy: -299.601 where: short stacking energy: -138.745 Base-Backbone interact. energy: -0.035 local terms energy: -152.957733 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -45.352 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: 5, replica: 6 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -440.710862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.710862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.799685 (E_RNA) where: Base-Base interactions energy: -303.213 where: short stacking energy: -134.736 Base-Backbone interact. energy: -0.550 local terms energy: -137.036415 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -37.209 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: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -390.047281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.047281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.314446 (E_RNA) where: Base-Base interactions energy: -262.939 where: short stacking energy: -118.100 Base-Backbone interact. energy: -0.147 local terms energy: -127.229152 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -34.410 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -392.038048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.038048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.230535 (E_RNA) where: Base-Base interactions energy: -255.128 where: short stacking energy: -120.970 Base-Backbone interact. energy: -0.002 local terms energy: -137.100958 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -36.094 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -365.070294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.070294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.607642 (E_RNA) where: Base-Base interactions energy: -250.498 where: short stacking energy: -104.022 Base-Backbone interact. energy: -0.268 local terms energy: -114.842143 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -27.666 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: 9, replica: 8 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -382.792252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.792252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.649300 (E_RNA) where: Base-Base interactions energy: -269.515 where: short stacking energy: -113.023 Base-Backbone interact. energy: 0.143 local terms energy: -115.277278 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -37.221 Dist. restrs. and SS energy: 1.857 (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: 1 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -356.735456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.735456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.059654 (E_RNA) where: Base-Base interactions energy: -236.782 where: short stacking energy: -102.681 Base-Backbone interact. energy: -0.159 local terms energy: -120.118787 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -31.609 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: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -469.743022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.743022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.190423 (E_RNA) where: Base-Base interactions energy: -319.522 where: short stacking energy: -141.924 Base-Backbone interact. energy: -1.328 local terms energy: -149.340823 where: bonds (distance) C4'-P energy: -29.876 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -40.302 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: 2, replica: 9 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -461.037719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.037719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.314155 (E_RNA) where: Base-Base interactions energy: -313.877 where: short stacking energy: -152.109 Base-Backbone interact. energy: -0.351 local terms energy: -147.086491 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -44.629 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: 3, replica: 4 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -443.046563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.046563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.326343 (E_RNA) where: Base-Base interactions energy: -313.062 where: short stacking energy: -147.378 Base-Backbone interact. energy: 0.306 local terms energy: -130.569740 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -42.411 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -453.123146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.123146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.179311 (E_RNA) where: Base-Base interactions energy: -307.073 where: short stacking energy: -138.154 Base-Backbone interact. energy: -0.002 local terms energy: -148.104192 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -44.938 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: 5, replica: 6 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -437.197584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.197584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.819665 (E_RNA) where: Base-Base interactions energy: -305.291 where: short stacking energy: -131.896 Base-Backbone interact. energy: -0.889 local terms energy: -133.640433 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -37.995 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -396.113845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.113845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.292458 (E_RNA) where: Base-Base interactions energy: -275.357 where: short stacking energy: -133.607 Base-Backbone interact. energy: -0.402 local terms energy: -120.533441 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -41.073 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -365.374135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.374135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.538130 (E_RNA) where: Base-Base interactions energy: -240.531 where: short stacking energy: -111.627 Base-Backbone interact. energy: -0.449 local terms energy: -124.557973 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -31.989 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -391.731698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.731698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.055930 (E_RNA) where: Base-Base interactions energy: -262.743 where: short stacking energy: -106.316 Base-Backbone interact. energy: -0.448 local terms energy: -128.864780 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -34.682 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: 9, replica: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -373.586839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.586839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.172027 (E_RNA) where: Base-Base interactions energy: -255.133 where: short stacking energy: -119.339 Base-Backbone interact. energy: -0.930 local terms energy: -119.109476 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -35.712 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -352.953843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.953843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.572964 (E_RNA) where: Base-Base interactions energy: -231.350 where: short stacking energy: -117.118 Base-Backbone interact. energy: -0.223 local terms energy: -121.999513 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -37.052 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: 1, replica: 7 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -464.044329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.044329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.122682 (E_RNA) where: Base-Base interactions energy: -318.759 where: short stacking energy: -139.547 Base-Backbone interact. energy: -0.096 local terms energy: -145.267819 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -40.030 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -469.118668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.118668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.225057 (E_RNA) where: Base-Base interactions energy: -322.129 where: short stacking energy: -157.682 Base-Backbone interact. energy: -0.173 local terms energy: -147.923419 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -49.218 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: 3 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -454.263308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.263308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.983754 (E_RNA) where: Base-Base interactions energy: -310.706 where: short stacking energy: -147.317 Base-Backbone interact. energy: -0.072 local terms energy: -145.205696 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -44.900 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: 4, replica: 4 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -431.042003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.042003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.272898 (E_RNA) where: Base-Base interactions energy: -285.605 where: short stacking energy: -131.579 Base-Backbone interact. energy: -0.025 local terms energy: -145.642769 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -39.003 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: 6 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -412.972978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.972978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.916897 (E_RNA) where: Base-Base interactions energy: -274.659 where: short stacking energy: -125.803 Base-Backbone interact. energy: -0.980 local terms energy: -138.277955 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -38.307 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -411.702642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.702642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.815087 (E_RNA) where: Base-Base interactions energy: -282.354 where: short stacking energy: -134.564 Base-Backbone interact. energy: -0.158 local terms energy: -129.302401 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -38.932 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -373.822419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.822419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.767311 (E_RNA) where: Base-Base interactions energy: -260.255 where: short stacking energy: -112.488 Base-Backbone interact. energy: -0.650 local terms energy: -114.862188 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -30.412 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -355.974908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.974908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.501914 (E_RNA) where: Base-Base interactions energy: -237.527 where: short stacking energy: -109.859 Base-Backbone interact. energy: -0.112 local terms energy: -119.863461 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -35.994 Dist. restrs. and SS energy: 1.527 (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: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -370.294581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.294581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.423121 (E_RNA) where: Base-Base interactions energy: -250.283 where: short stacking energy: -103.933 Base-Backbone interact. energy: 0.000 local terms energy: -120.140798 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -30.459 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -348.879232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.879232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.210834 (E_RNA) where: Base-Base interactions energy: -233.058 where: short stacking energy: -109.537 Base-Backbone interact. energy: -0.080 local terms energy: -116.072936 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -33.021 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: 1, replica: 7 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -463.562085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.562085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.661260 (E_RNA) where: Base-Base interactions energy: -318.539 where: short stacking energy: -135.233 Base-Backbone interact. energy: -0.347 local terms energy: -144.775156 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -38.277 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: 3 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -463.852945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.852945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.183170 (E_RNA) where: Base-Base interactions energy: -314.418 where: short stacking energy: -146.458 Base-Backbone interact. energy: -0.652 local terms energy: -149.113263 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -45.639 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: 41 Temperature: 1.000000 Total energy: -457.268567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.268567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.685797 (E_RNA) where: Base-Base interactions energy: -312.141 where: short stacking energy: -140.131 Base-Backbone interact. energy: -0.010 local terms energy: -146.534996 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -40.574 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: 4, replica: 6 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -442.621544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.621544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.778131 (E_RNA) where: Base-Base interactions energy: -304.419 where: short stacking energy: -141.926 Base-Backbone interact. energy: 0.141 local terms energy: -139.500179 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -46.677 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -443.051102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.051102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.289867 (E_RNA) where: Base-Base interactions energy: -302.036 where: short stacking energy: -149.875 Base-Backbone interact. energy: -0.005 local terms energy: -141.249307 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -44.732 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: 8 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -385.679335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.679335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.364435 (E_RNA) where: Base-Base interactions energy: -259.196 where: short stacking energy: -128.258 Base-Backbone interact. energy: -0.271 local terms energy: -126.897278 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -32.726 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -376.143357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.143357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.623571 (E_RNA) where: Base-Base interactions energy: -252.600 where: short stacking energy: -117.494 Base-Backbone interact. energy: -0.245 local terms energy: -124.778148 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -35.728 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: 8, replica: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -375.115909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.115909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.293110 (E_RNA) where: Base-Base interactions energy: -262.390 where: short stacking energy: -103.816 Base-Backbone interact. energy: -0.495 local terms energy: -112.408597 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -19.593 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -32.523 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: 5 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -394.886842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.886842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.144343 (E_RNA) where: Base-Base interactions energy: -269.457 where: short stacking energy: -127.507 Base-Backbone interact. energy: -0.084 local terms energy: -125.602880 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -38.073 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -357.836605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.836605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.011207 (E_RNA) where: Base-Base interactions energy: -244.186 where: short stacking energy: -103.313 Base-Backbone interact. energy: -0.432 local terms energy: -113.393385 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -20.970 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -29.407 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -469.990939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.990939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.680268 (E_RNA) where: Base-Base interactions energy: -322.287 where: short stacking energy: -139.260 Base-Backbone interact. energy: -0.242 local terms energy: -149.151491 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -47.239 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -462.532360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.532360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.704293 (E_RNA) where: Base-Base interactions energy: -323.153 where: short stacking energy: -128.245 Base-Backbone interact. energy: -0.884 local terms energy: -138.668090 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -38.607 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: 6 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -433.210664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.210664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.645416 (E_RNA) where: Base-Base interactions energy: -293.514 where: short stacking energy: -136.457 Base-Backbone interact. energy: -0.083 local terms energy: -140.047879 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -42.462 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: 9 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -448.252920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.252920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.177167 (E_RNA) where: Base-Base interactions energy: -303.981 where: short stacking energy: -139.563 Base-Backbone interact. energy: -0.002 local terms energy: -146.193912 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -44.874 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: 5, replica: 4 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -434.119098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.119098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.501435 (E_RNA) where: Base-Base interactions energy: -293.893 where: short stacking energy: -139.378 Base-Backbone interact. energy: -0.045 local terms energy: -140.563263 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -45.169 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: 6, replica: 8 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -410.418005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.418005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.873439 (E_RNA) where: Base-Base interactions energy: -289.274 where: short stacking energy: -124.448 Base-Backbone interact. energy: 0.050 local terms energy: -121.650165 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -15.631 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -39.332 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -417.065308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.065308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.170638 (E_RNA) where: Base-Base interactions energy: -288.221 where: short stacking energy: -129.009 Base-Backbone interact. energy: 0.113 local terms energy: -130.062667 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -38.720 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -380.725246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.725246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.263759 (E_RNA) where: Base-Base interactions energy: -266.398 where: short stacking energy: -135.946 Base-Backbone interact. energy: -0.860 local terms energy: -114.006152 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -15.336 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -38.993 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: 9, replica: 5 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -369.262411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.262411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.727773 (E_RNA) where: Base-Base interactions energy: -249.087 where: short stacking energy: -115.736 Base-Backbone interact. energy: -0.078 local terms energy: -120.562886 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -22.248 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -33.820 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: 1 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -354.767440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.767440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.314704 (E_RNA) where: Base-Base interactions energy: -237.460 where: short stacking energy: -110.883 Base-Backbone interact. energy: -0.927 local terms energy: -116.927796 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -33.126 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: 1, replica: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -478.503217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.503217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.889173 (E_RNA) where: Base-Base interactions energy: -328.872 where: short stacking energy: -152.055 Base-Backbone interact. energy: -0.689 local terms energy: -150.328136 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -47.006 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: 2, replica: 6 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -457.127633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.127633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.823136 (E_RNA) where: Base-Base interactions energy: -307.342 where: short stacking energy: -146.620 Base-Backbone interact. energy: 0.013 local terms energy: -150.493913 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -45.864 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: 3, replica: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -447.762491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.762491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.906992 (E_RNA) where: Base-Base interactions energy: -309.422 where: short stacking energy: -127.635 Base-Backbone interact. energy: -0.188 local terms energy: -138.297317 where: bonds (distance) C4'-P energy: -29.792 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -36.999 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: 43 Temperature: 1.050000 Total energy: -442.830160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.830160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.420801 (E_RNA) where: Base-Base interactions energy: -299.431 where: short stacking energy: -145.961 Base-Backbone interact. energy: -0.008 local terms energy: -143.981954 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -46.622 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: 5, replica: 4 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -439.982078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.982078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.114480 (E_RNA) where: Base-Base interactions energy: -298.492 where: short stacking energy: -140.446 Base-Backbone interact. energy: -0.009 local terms energy: -141.614183 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -45.681 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -434.172738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.172738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.798453 (E_RNA) where: Base-Base interactions energy: -294.348 where: short stacking energy: -146.587 Base-Backbone interact. energy: -0.579 local terms energy: -139.871846 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -42.911 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -425.755850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.755850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.803797 (E_RNA) where: Base-Base interactions energy: -289.548 where: short stacking energy: -133.182 Base-Backbone interact. energy: -0.579 local terms energy: -136.677073 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -41.673 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: 8, replica: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -366.995489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.995489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.025582 (E_RNA) where: Base-Base interactions energy: -242.800 where: short stacking energy: -106.226 Base-Backbone interact. energy: -0.199 local terms energy: -125.026238 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -34.748 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -376.645364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.645364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.205238 (E_RNA) where: Base-Base interactions energy: -253.748 where: short stacking energy: -115.922 Base-Backbone interact. energy: -0.326 local terms energy: -123.131013 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -35.624 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: 10, replica: 1 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -364.978649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.978649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.390310 (E_RNA) where: Base-Base interactions energy: -249.714 where: short stacking energy: -116.691 Base-Backbone interact. energy: -0.156 local terms energy: -115.519878 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -18.550 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -33.778 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -471.697566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.697566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.561793 (E_RNA) where: Base-Base interactions energy: -324.633 where: short stacking energy: -138.748 Base-Backbone interact. energy: 0.407 local terms energy: -149.336061 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -43.008 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -453.320195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.320195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.524898 (E_RNA) where: Base-Base interactions energy: -300.971 where: short stacking energy: -134.690 Base-Backbone interact. energy: -0.096 local terms energy: -154.457591 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -42.080 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: 9 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -449.567833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.567833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.605778 (E_RNA) where: Base-Base interactions energy: -314.672 where: short stacking energy: -127.503 Base-Backbone interact. energy: -1.601 local terms energy: -133.333596 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -40.635 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: 7 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -434.985442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.985442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.268208 (E_RNA) where: Base-Base interactions energy: -296.170 where: short stacking energy: -124.264 Base-Backbone interact. energy: -0.001 local terms energy: -139.097321 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -40.376 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: 10 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -424.278767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.278767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.565949 (E_RNA) where: Base-Base interactions energy: -287.792 where: short stacking energy: -133.245 Base-Backbone interact. energy: -0.088 local terms energy: -136.686357 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -40.156 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: 4 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -432.166554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.166554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.453543 (E_RNA) where: Base-Base interactions energy: -292.316 where: short stacking energy: -141.110 Base-Backbone interact. energy: -1.795 local terms energy: -138.343010 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -43.824 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -402.579371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.579371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.726338 (E_RNA) where: Base-Base interactions energy: -267.991 where: short stacking energy: -117.919 Base-Backbone interact. energy: -0.017 local terms energy: -134.718257 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -36.307 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: 2 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -379.145022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.145022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.414564 (E_RNA) where: Base-Base interactions energy: -252.252 where: short stacking energy: -107.547 Base-Backbone interact. energy: -1.017 local terms energy: -126.145073 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -29.956 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: 9, replica: 1 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -347.384819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.384819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.876388 (E_RNA) where: Base-Base interactions energy: -230.743 where: short stacking energy: -107.223 Base-Backbone interact. energy: -0.418 local terms energy: -116.714997 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -27.423 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: 5 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -334.559010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.559010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.697572 (E_RNA) where: Base-Base interactions energy: -210.743 where: short stacking energy: -99.740 Base-Backbone interact. energy: -0.192 local terms energy: -124.762764 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -28.365 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: 3 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -473.255970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.255970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.254457 (E_RNA) where: Base-Base interactions energy: -323.619 where: short stacking energy: -146.211 Base-Backbone interact. energy: -0.006 local terms energy: -152.629507 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -46.372 Dist. restrs. and SS energy: 2.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -465.199881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.199881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.311321 (E_RNA) where: Base-Base interactions energy: -325.159 where: short stacking energy: -142.808 Base-Backbone interact. energy: -0.625 local terms energy: -139.527063 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -37.217 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: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -442.977036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.977036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.885762 (E_RNA) where: Base-Base interactions energy: -300.983 where: short stacking energy: -133.241 Base-Backbone interact. energy: -0.456 local terms energy: -143.447258 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -44.053 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: 4, replica: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -427.287397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.287397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.329282 (E_RNA) where: Base-Base interactions energy: -293.363 where: short stacking energy: -134.974 Base-Backbone interact. energy: -0.575 local terms energy: -133.391770 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -13.841 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -37.394 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -429.937621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.937621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.318700 (E_RNA) where: Base-Base interactions energy: -303.542 where: short stacking energy: -146.242 Base-Backbone interact. energy: -0.151 local terms energy: -126.625888 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -43.962 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: 8 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -413.291700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.291700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.400508 (E_RNA) where: Base-Base interactions energy: -277.375 where: short stacking energy: -126.601 Base-Backbone interact. energy: -0.639 local terms energy: -136.386190 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -39.670 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: 7, replica: 4 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -399.124739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.124739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.795098 (E_RNA) where: Base-Base interactions energy: -273.300 where: short stacking energy: -126.907 Base-Backbone interact. energy: -0.505 local terms energy: -127.989877 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -37.107 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: 8, replica: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -394.078523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.078523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.328551 (E_RNA) where: Base-Base interactions energy: -277.798 where: short stacking energy: -118.890 Base-Backbone interact. energy: -0.144 local terms energy: -116.386650 where: bonds (distance) C4'-P energy: -11.635 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -34.160 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: 9, replica: 1 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -363.614728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.614728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.645083 (E_RNA) where: Base-Base interactions energy: -242.005 where: short stacking energy: -96.673 Base-Backbone interact. energy: 2.372 local terms energy: -126.011725 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -29.040 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: 10, replica: 5 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -358.254376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.254376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.386748 (E_RNA) where: Base-Base interactions energy: -242.556 where: short stacking energy: -110.358 Base-Backbone interact. energy: -0.085 local terms energy: -118.745543 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -15.870 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -38.518 Dist. restrs. and SS energy: 3.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -475.714961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.714961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.730809 (E_RNA) where: Base-Base interactions energy: -335.174 where: short stacking energy: -145.103 Base-Backbone interact. energy: -0.573 local terms energy: -139.983978 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -39.614 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -466.740742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.740742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.075191 (E_RNA) where: Base-Base interactions energy: -324.545 where: short stacking energy: -140.989 Base-Backbone interact. energy: -0.017 local terms energy: -144.513191 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -43.847 Dist. restrs. and SS energy: 2.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -441.367539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.367539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.900309 (E_RNA) where: Base-Base interactions energy: -295.360 where: short stacking energy: -134.909 Base-Backbone interact. energy: -0.152 local terms energy: -146.388210 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -32.011 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -39.350 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: 4, replica: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -446.984608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.984608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.001071 (E_RNA) where: Base-Base interactions energy: -304.133 where: short stacking energy: -137.827 Base-Backbone interact. energy: -1.210 local terms energy: -141.658649 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -44.282 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -429.109096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.109096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.125008 (E_RNA) where: Base-Base interactions energy: -298.882 where: short stacking energy: -137.229 Base-Backbone interact. energy: -0.525 local terms energy: -131.718006 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -43.554 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: 7 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -414.762719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.762719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.894172 (E_RNA) where: Base-Base interactions energy: -288.643 where: short stacking energy: -125.765 Base-Backbone interact. energy: -0.163 local terms energy: -128.087526 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -39.601 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -376.813326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.813326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.835917 (E_RNA) where: Base-Base interactions energy: -253.530 where: short stacking energy: -119.150 Base-Backbone interact. energy: -0.506 local terms energy: -122.799909 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -31.875 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -390.244570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.244570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.248465 (E_RNA) where: Base-Base interactions energy: -280.593 where: short stacking energy: -121.872 Base-Backbone interact. energy: -0.011 local terms energy: -110.645033 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -38.162 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -368.474279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.474279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.781172 (E_RNA) where: Base-Base interactions energy: -237.915 where: short stacking energy: -106.133 Base-Backbone interact. energy: -1.069 local terms energy: -129.797757 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -33.253 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -391.677709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.677709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.544855 (E_RNA) where: Base-Base interactions energy: -262.474 where: short stacking energy: -116.944 Base-Backbone interact. energy: -0.167 local terms energy: -129.903497 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -33.428 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: 9 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -473.322788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.322788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.443779 (E_RNA) where: Base-Base interactions energy: -336.997 where: short stacking energy: -144.250 Base-Backbone interact. energy: -0.013 local terms energy: -136.434549 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -39.770 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: 6 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -454.906843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.906843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.007832 (E_RNA) where: Base-Base interactions energy: -317.698 where: short stacking energy: -152.187 Base-Backbone interact. energy: 0.714 local terms energy: -138.024253 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -42.471 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: 3 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -450.174067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.174067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.960662 (E_RNA) where: Base-Base interactions energy: -310.593 where: short stacking energy: -136.422 Base-Backbone interact. energy: -0.054 local terms energy: -141.313213 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -43.638 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -434.632338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.632338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.682129 (E_RNA) where: Base-Base interactions energy: -301.454 where: short stacking energy: -131.688 Base-Backbone interact. energy: -1.273 local terms energy: -133.955693 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -37.489 Dist. restrs. and SS energy: 2.050 (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: 10 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -426.838264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.838264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.173012 (E_RNA) where: Base-Base interactions energy: -295.034 where: short stacking energy: -143.981 Base-Backbone interact. energy: -0.184 local terms energy: -131.955194 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -46.420 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: 7 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -429.626716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.626716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.892783 (E_RNA) where: Base-Base interactions energy: -301.755 where: short stacking energy: -123.938 Base-Backbone interact. energy: -0.037 local terms energy: -129.100694 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -36.081 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -422.056093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.056093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.124719 (E_RNA) where: Base-Base interactions energy: -296.679 where: short stacking energy: -131.516 Base-Backbone interact. energy: -0.051 local terms energy: -125.394702 where: bonds (distance) C4'-P energy: -13.960 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -40.941 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -381.923667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.923667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.049540 (E_RNA) where: Base-Base interactions energy: -264.949 where: short stacking energy: -117.975 Base-Backbone interact. energy: -0.516 local terms energy: -116.584318 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -19.469 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -34.835 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: 5 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -352.030728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.030728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.073169 (E_RNA) where: Base-Base interactions energy: -247.635 where: short stacking energy: -123.322 Base-Backbone interact. energy: -0.413 local terms energy: -105.025737 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -31.440 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: 10, replica: 1 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -347.252816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.252816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.272921 (E_RNA) where: Base-Base interactions energy: -241.257 where: short stacking energy: -97.047 Base-Backbone interact. energy: -0.345 local terms energy: -106.670762 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -17.422 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -32.530 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -481.534780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.534780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.657225 (E_RNA) where: Base-Base interactions energy: -333.365 where: short stacking energy: -144.188 Base-Backbone interact. energy: -0.012 local terms energy: -148.279988 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -40.538 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: 6 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -457.264851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.264851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.325307 (E_RNA) where: Base-Base interactions energy: -310.850 where: short stacking energy: -151.056 Base-Backbone interact. energy: 0.307 local terms energy: -146.782549 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -45.003 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -459.651080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.651080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.945166 (E_RNA) where: Base-Base interactions energy: -327.751 where: short stacking energy: -137.546 Base-Backbone interact. energy: -0.777 local terms energy: -131.417970 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -41.218 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: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -438.353041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.353041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.198840 (E_RNA) where: Base-Base interactions energy: -295.734 where: short stacking energy: -146.225 Base-Backbone interact. energy: -0.078 local terms energy: -144.386826 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -46.154 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: 5, replica: 10 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -441.039748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.039748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.952541 (E_RNA) where: Base-Base interactions energy: -302.021 where: short stacking energy: -127.069 Base-Backbone interact. energy: -0.810 local terms energy: -139.121677 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -39.500 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: 6, replica: 7 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -392.362368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.362368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.865473 (E_RNA) where: Base-Base interactions energy: -261.621 where: short stacking energy: -123.595 Base-Backbone interact. energy: 1.007 local terms energy: -132.250814 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -36.534 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: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -400.810550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.810550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.410813 (E_RNA) where: Base-Base interactions energy: -278.494 where: short stacking energy: -128.026 Base-Backbone interact. energy: -0.363 local terms energy: -122.553587 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -17.638 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -42.000 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -398.457993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.457993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.151325 (E_RNA) where: Base-Base interactions energy: -286.967 where: short stacking energy: -122.738 Base-Backbone interact. energy: -0.351 local terms energy: -112.833171 where: bonds (distance) C4'-P energy: -14.327 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -36.981 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: 9, replica: 1 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -340.259930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.259930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.934538 (E_RNA) where: Base-Base interactions energy: -222.088 where: short stacking energy: -102.603 Base-Backbone interact. energy: -0.097 local terms energy: -118.749310 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -21.816 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -27.520 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: 10, replica: 5 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -355.313459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.313459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.644768 (E_RNA) where: Base-Base interactions energy: -256.499 where: short stacking energy: -120.208 Base-Backbone interact. energy: -0.223 local terms energy: -98.922443 where: bonds (distance) C4'-P energy: -11.151 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -28.805 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: 1, replica: 9 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -472.050449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.050449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.224104 (E_RNA) where: Base-Base interactions energy: -324.038 where: short stacking energy: -142.560 Base-Backbone interact. energy: -0.215 local terms energy: -147.971029 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -43.124 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: 2, replica: 6 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -468.420185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.420185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.661680 (E_RNA) where: Base-Base interactions energy: -315.922 where: short stacking energy: -149.692 Base-Backbone interact. energy: -0.140 local terms energy: -152.598823 where: bonds (distance) C4'-P energy: -31.187 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -45.316 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: 8 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -451.552567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.552567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.683852 (E_RNA) where: Base-Base interactions energy: -315.514 where: short stacking energy: -129.493 Base-Backbone interact. energy: -0.414 local terms energy: -135.756302 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -33.828 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -443.005876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.005876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.128374 (E_RNA) where: Base-Base interactions energy: -320.649 where: short stacking energy: -138.126 Base-Backbone interact. energy: -0.228 local terms energy: -122.251553 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -41.506 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: 10 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -393.378539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.378539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.609004 (E_RNA) where: Base-Base interactions energy: -260.471 where: short stacking energy: -118.979 Base-Backbone interact. energy: -0.425 local terms energy: -132.712722 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -27.716 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: 2 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -422.465084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.465084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.357769 (E_RNA) where: Base-Base interactions energy: -294.343 where: short stacking energy: -132.904 Base-Backbone interact. energy: -0.061 local terms energy: -129.953906 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -38.327 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: 7, replica: 7 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -383.623790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.623790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.802088 (E_RNA) where: Base-Base interactions energy: -269.317 where: short stacking energy: -108.805 Base-Backbone interact. energy: -1.571 local terms energy: -112.914365 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -9.268 tors. eta vs tors. theta energy: -29.593 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -366.399433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.399433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.011269 (E_RNA) where: Base-Base interactions energy: -243.288 where: short stacking energy: -118.991 Base-Backbone interact. energy: -0.194 local terms energy: -123.529352 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -30.249 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: 9, replica: 4 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -390.250410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.250410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.673516 (E_RNA) where: Base-Base interactions energy: -273.276 where: short stacking energy: -125.441 Base-Backbone interact. energy: -0.067 local terms energy: -118.330536 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -13.143 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -42.952 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: 10, replica: 5 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -350.800310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.800310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.142312 (E_RNA) where: Base-Base interactions energy: -244.360 where: short stacking energy: -109.907 Base-Backbone interact. energy: -0.207 local terms energy: -106.574908 where: bonds (distance) C4'-P energy: -12.396 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -34.062 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -477.069970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.069970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.232144 (E_RNA) where: Base-Base interactions energy: -322.111 where: short stacking energy: -155.895 Base-Backbone interact. energy: -0.157 local terms energy: -154.964655 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -43.680 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: 9 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -466.372436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.372436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.647827 (E_RNA) where: Base-Base interactions energy: -313.217 where: short stacking energy: -147.200 Base-Backbone interact. energy: -0.034 local terms energy: -153.396514 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -42.206 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -450.220190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.220190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.300539 (E_RNA) where: Base-Base interactions energy: -321.697 where: short stacking energy: -135.955 Base-Backbone interact. energy: 1.898 local terms energy: -130.501492 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -37.303 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: 50 Temperature: 1.050000 Total energy: -446.269191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.269191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.549295 (E_RNA) where: Base-Base interactions energy: -308.535 where: short stacking energy: -135.183 Base-Backbone interact. energy: -0.320 local terms energy: -137.693960 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -37.887 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -432.693028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.693028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.717845 (E_RNA) where: Base-Base interactions energy: -298.954 where: short stacking energy: -139.071 Base-Backbone interact. energy: -0.033 local terms energy: -135.730897 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -45.118 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: 6, replica: 10 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -419.988026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.988026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.105444 (E_RNA) where: Base-Base interactions energy: -289.221 where: short stacking energy: -122.386 Base-Backbone interact. energy: -0.282 local terms energy: -130.602947 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -36.557 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -414.159661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.159661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.258892 (E_RNA) where: Base-Base interactions energy: -292.778 where: short stacking energy: -129.454 Base-Backbone interact. energy: -0.013 local terms energy: -121.467935 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -38.326 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: 7 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -370.143557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.143557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.188486 (E_RNA) where: Base-Base interactions energy: -239.659 where: short stacking energy: -112.642 Base-Backbone interact. energy: -0.188 local terms energy: -130.340965 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -33.976 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -366.855094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.855094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.373765 (E_RNA) where: Base-Base interactions energy: -233.922 where: short stacking energy: -111.155 Base-Backbone interact. energy: -0.299 local terms energy: -133.153255 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -33.387 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: 10, replica: 5 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -333.216007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.216007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.554388 (E_RNA) where: Base-Base interactions energy: -229.881 where: short stacking energy: -97.774 Base-Backbone interact. energy: 2.492 local terms energy: -106.165381 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -25.392 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -464.350928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.350928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.782486 (E_RNA) where: Base-Base interactions energy: -319.111 where: short stacking energy: -149.976 Base-Backbone interact. energy: -0.010 local terms energy: -146.661714 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -42.499 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -453.452969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.452969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.570004 (E_RNA) where: Base-Base interactions energy: -311.468 where: short stacking energy: -143.773 Base-Backbone interact. energy: -0.052 local terms energy: -142.050129 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -38.708 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: 8 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -445.662136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.662136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.766237 (E_RNA) where: Base-Base interactions energy: -316.496 where: short stacking energy: -130.166 Base-Backbone interact. energy: 0.184 local terms energy: -129.453867 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -37.103 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: 3 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -454.168247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.168247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.277339 (E_RNA) where: Base-Base interactions energy: -314.712 where: short stacking energy: -144.175 Base-Backbone interact. energy: -0.213 local terms energy: -140.351924 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -43.936 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: 5, replica: 2 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -420.814643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.814643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.011911 (E_RNA) where: Base-Base interactions energy: -289.517 where: short stacking energy: -127.870 Base-Backbone interact. energy: -0.109 local terms energy: -131.386253 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -37.809 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -433.779462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.779462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.207606 (E_RNA) where: Base-Base interactions energy: -297.266 where: short stacking energy: -137.088 Base-Backbone interact. energy: -0.876 local terms energy: -136.065685 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -42.995 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -380.987680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.987680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.209048 (E_RNA) where: Base-Base interactions energy: -264.546 where: short stacking energy: -117.437 Base-Backbone interact. energy: -0.394 local terms energy: -116.268909 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -30.043 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: 8, replica: 4 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -378.123616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.123616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.433622 (E_RNA) where: Base-Base interactions energy: -251.556 where: short stacking energy: -114.951 Base-Backbone interact. energy: -0.184 local terms energy: -126.694031 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -30.537 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: 9, replica: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -369.706457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.706457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.435808 (E_RNA) where: Base-Base interactions energy: -248.293 where: short stacking energy: -110.214 Base-Backbone interact. energy: -0.810 local terms energy: -121.332058 where: bonds (distance) C4'-P energy: -14.359 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -33.529 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: 10, replica: 5 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -340.526246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.526246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.065096 (E_RNA) where: Base-Base interactions energy: -227.267 where: short stacking energy: -107.985 Base-Backbone interact. energy: -0.256 local terms energy: -113.541770 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -30.403 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -467.977302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.977302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.987813 (E_RNA) where: Base-Base interactions energy: -312.823 where: short stacking energy: -146.152 Base-Backbone interact. energy: -0.025 local terms energy: -156.140084 where: bonds (distance) C4'-P energy: -29.640 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -46.755 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -455.587598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.587598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.004401 (E_RNA) where: Base-Base interactions energy: -304.461 where: short stacking energy: -152.716 Base-Backbone interact. energy: -0.283 local terms energy: -151.259705 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -47.635 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: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -451.848570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.848570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.957163 (E_RNA) where: Base-Base interactions energy: -321.122 where: short stacking energy: -133.214 Base-Backbone interact. energy: -0.073 local terms energy: -130.762203 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -37.175 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: 3 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -449.063305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.063305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.307373 (E_RNA) where: Base-Base interactions energy: -305.687 where: short stacking energy: -142.652 Base-Backbone interact. energy: -0.001 local terms energy: -144.618913 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -47.145 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: 5, replica: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -432.779240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.779240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.233246 (E_RNA) where: Base-Base interactions energy: -292.878 where: short stacking energy: -130.206 Base-Backbone interact. energy: -0.876 local terms energy: -139.478824 where: bonds (distance) C4'-P energy: -30.473 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -33.037 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: 6, replica: 2 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -422.116939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.116939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.248862 (E_RNA) where: Base-Base interactions energy: -277.157 where: short stacking energy: -125.131 Base-Backbone interact. energy: -1.182 local terms energy: -143.909415 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -39.580 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -382.061673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.061673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.544493 (E_RNA) where: Base-Base interactions energy: -252.190 where: short stacking energy: -109.439 Base-Backbone interact. energy: -0.109 local terms energy: -130.245626 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -37.295 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: 8, replica: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -401.322964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.322964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.467504 (E_RNA) where: Base-Base interactions energy: -282.000 where: short stacking energy: -132.573 Base-Backbone interact. energy: -0.124 local terms energy: -120.343188 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -40.482 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -364.435117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.435117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.672672 (E_RNA) where: Base-Base interactions energy: -247.932 where: short stacking energy: -117.441 Base-Backbone interact. energy: -0.722 local terms energy: -116.018526 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -30.784 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: 5 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -335.104184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.104184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.906895 (E_RNA) where: Base-Base interactions energy: -243.876 where: short stacking energy: -104.811 Base-Backbone interact. energy: -0.716 local terms energy: -92.314168 where: bonds (distance) C4'-P energy: -7.096 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -24.739 Dist. restrs. and SS energy: 1.803 (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: 6 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -479.399348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.399348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.863927 (E_RNA) where: Base-Base interactions energy: -333.830 where: short stacking energy: -148.698 Base-Backbone interact. energy: -0.014 local terms energy: -147.019302 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -43.957 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: 2, replica: 8 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -460.641324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.641324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.931780 (E_RNA) where: Base-Base interactions energy: -318.105 where: short stacking energy: -141.878 Base-Backbone interact. energy: -0.039 local terms energy: -142.787589 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -40.759 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: 9 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -453.612439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.612439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.946418 (E_RNA) where: Base-Base interactions energy: -301.947 where: short stacking energy: -144.747 Base-Backbone interact. energy: -1.057 local terms energy: -150.941817 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -44.913 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -445.382534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.382534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.547176 (E_RNA) where: Base-Base interactions energy: -304.374 where: short stacking energy: -127.728 Base-Backbone interact. energy: -0.942 local terms energy: -140.231284 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -33.942 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -442.334427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.334427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.155515 (E_RNA) where: Base-Base interactions energy: -307.206 where: short stacking energy: -142.394 Base-Backbone interact. energy: -0.344 local terms energy: -135.605408 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -43.374 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: 6, replica: 4 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -416.706779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.706779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.436753 (E_RNA) where: Base-Base interactions energy: -285.857 where: short stacking energy: -128.772 Base-Backbone interact. energy: -0.075 local terms energy: -132.504724 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -18.820 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -39.772 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: 2 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -380.114111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.114111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.222398 (E_RNA) where: Base-Base interactions energy: -251.903 where: short stacking energy: -107.296 Base-Backbone interact. energy: -1.560 local terms energy: -126.759357 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -34.480 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: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -397.077359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.077359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.217059 (E_RNA) where: Base-Base interactions energy: -273.806 where: short stacking energy: -129.176 Base-Backbone interact. energy: -0.136 local terms energy: -124.275262 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -37.795 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: 9, replica: 7 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -361.201239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.201239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.303804 (E_RNA) where: Base-Base interactions energy: -236.915 where: short stacking energy: -110.924 Base-Backbone interact. energy: -0.589 local terms energy: -123.800512 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -32.392 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -355.134056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.134056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.628672 (E_RNA) where: Base-Base interactions energy: -241.309 where: short stacking energy: -108.914 Base-Backbone interact. energy: -0.383 local terms energy: -113.936568 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -29.362 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: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -467.948914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.948914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.603048 (E_RNA) where: Base-Base interactions energy: -312.943 where: short stacking energy: -143.665 Base-Backbone interact. energy: -0.025 local terms energy: -157.635353 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -43.636 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -459.313726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.313726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.441830 (E_RNA) where: Base-Base interactions energy: -309.079 where: short stacking energy: -133.841 Base-Backbone interact. energy: -0.725 local terms energy: -149.637992 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -40.027 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: 3, replica: 9 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -452.250312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.250312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.261556 (E_RNA) where: Base-Base interactions energy: -298.860 where: short stacking energy: -145.508 Base-Backbone interact. energy: -0.512 local terms energy: -152.889409 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -43.113 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: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -450.553744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.553744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.765730 (E_RNA) where: Base-Base interactions energy: -299.349 where: short stacking energy: -144.879 Base-Backbone interact. energy: -0.098 local terms energy: -151.319230 where: bonds (distance) C4'-P energy: -28.187 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -45.176 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -435.980946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.980946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.154350 (E_RNA) where: Base-Base interactions energy: -301.632 where: short stacking energy: -140.792 Base-Backbone interact. energy: -0.006 local terms energy: -134.516445 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -40.593 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: 4 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -399.550423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.550423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.203424 (E_RNA) where: Base-Base interactions energy: -265.570 where: short stacking energy: -124.849 Base-Backbone interact. energy: -0.290 local terms energy: -134.342823 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -40.163 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -402.558593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.558593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.782951 (E_RNA) where: Base-Base interactions energy: -272.278 where: short stacking energy: -121.668 Base-Backbone interact. energy: -0.456 local terms energy: -130.048849 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -10.386 tors. eta vs tors. theta energy: -39.885 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: 8, replica: 2 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -370.122939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.122939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.401160 (E_RNA) where: Base-Base interactions energy: -245.519 where: short stacking energy: -104.560 Base-Backbone interact. energy: -0.698 local terms energy: -124.184113 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -29.238 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: 5 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -366.236672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.236672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.970308 (E_RNA) where: Base-Base interactions energy: -249.627 where: short stacking energy: -110.669 Base-Backbone interact. energy: -0.116 local terms energy: -119.226741 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -3.964 tors. eta vs tors. theta energy: -36.611 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: 10, replica: 7 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -338.105614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.105614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.495533 (E_RNA) where: Base-Base interactions energy: -229.557 where: short stacking energy: -100.457 Base-Backbone interact. energy: -0.297 local terms energy: -108.641191 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -30.488 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: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -468.776852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.776852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.359330 (E_RNA) where: Base-Base interactions energy: -307.642 where: short stacking energy: -147.054 Base-Backbone interact. energy: 1.007 local terms energy: -163.724420 where: bonds (distance) C4'-P energy: -30.921 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -46.338 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -441.208690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.208690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.395151 (E_RNA) where: Base-Base interactions energy: -300.370 where: short stacking energy: -134.499 Base-Backbone interact. energy: -0.150 local terms energy: -140.874959 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -37.937 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -440.528213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.528213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.986719 (E_RNA) where: Base-Base interactions energy: -301.862 where: short stacking energy: -132.096 Base-Backbone interact. energy: -0.012 local terms energy: -139.112602 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -41.839 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: 4, replica: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -446.697191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.697191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.725666 (E_RNA) where: Base-Base interactions energy: -296.939 where: short stacking energy: -140.681 Base-Backbone interact. energy: -0.097 local terms energy: -149.690040 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -41.673 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: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -432.503963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.503963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.320763 (E_RNA) where: Base-Base interactions energy: -298.678 where: short stacking energy: -133.308 Base-Backbone interact. energy: -0.001 local terms energy: -134.641733 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -43.686 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -421.664226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.664226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.109718 (E_RNA) where: Base-Base interactions energy: -289.321 where: short stacking energy: -121.290 Base-Backbone interact. energy: -0.053 local terms energy: -134.735792 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -37.678 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: 4 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -383.533070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.533070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.717890 (E_RNA) where: Base-Base interactions energy: -253.622 where: short stacking energy: -118.904 Base-Backbone interact. energy: -0.119 local terms energy: -129.976231 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -32.306 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -394.633749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.633749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.856401 (E_RNA) where: Base-Base interactions energy: -269.378 where: short stacking energy: -121.174 Base-Backbone interact. energy: -0.835 local terms energy: -124.643746 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -36.423 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: 9, replica: 2 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -375.484169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.484169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.675933 (E_RNA) where: Base-Base interactions energy: -250.528 where: short stacking energy: -124.055 Base-Backbone interact. energy: -0.790 local terms energy: -124.357790 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -35.324 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: 10, replica: 7 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -380.262932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.262932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.607775 (E_RNA) where: Base-Base interactions energy: -250.213 where: short stacking energy: -122.305 Base-Backbone interact. energy: -0.055 local terms energy: -132.340004 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -21.978 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -36.270 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -464.307593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.307593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.429013 (E_RNA) where: Base-Base interactions energy: -311.056 where: short stacking energy: -156.981 Base-Backbone interact. energy: -0.031 local terms energy: -153.341771 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -45.606 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -452.831492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.831492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.038994 (E_RNA) where: Base-Base interactions energy: -305.219 where: short stacking energy: -136.902 Base-Backbone interact. energy: 0.256 local terms energy: -148.075866 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -41.878 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -451.892765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.892765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.008122 (E_RNA) where: Base-Base interactions energy: -308.287 where: short stacking energy: -148.327 Base-Backbone interact. energy: -0.652 local terms energy: -143.069175 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -43.749 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: 8 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -432.455087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.455087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.357327 (E_RNA) where: Base-Base interactions energy: -287.829 where: short stacking energy: -140.979 Base-Backbone interact. energy: -0.614 local terms energy: -146.914307 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -44.720 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -443.491127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.491127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.741596 (E_RNA) where: Base-Base interactions energy: -296.643 where: short stacking energy: -128.455 Base-Backbone interact. energy: -0.927 local terms energy: -146.171762 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -42.851 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -429.960595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.960595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.334590 (E_RNA) where: Base-Base interactions energy: -290.587 where: short stacking energy: -130.667 Base-Backbone interact. energy: -0.002 local terms energy: -141.744719 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -40.941 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -416.479033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.479033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.972435 (E_RNA) where: Base-Base interactions energy: -283.955 where: short stacking energy: -124.380 Base-Backbone interact. energy: -0.789 local terms energy: -132.228335 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -42.685 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -378.926619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.926619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.007067 (E_RNA) where: Base-Base interactions energy: -251.579 where: short stacking energy: -113.557 Base-Backbone interact. energy: -1.203 local terms energy: -126.225031 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -28.825 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -358.594436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.594436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.132532 (E_RNA) where: Base-Base interactions energy: -237.916 where: short stacking energy: -112.280 Base-Backbone interact. energy: -0.903 local terms energy: -121.314478 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -20.561 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -37.874 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: 10, replica: 2 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -353.672382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.672382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.068218 (E_RNA) where: Base-Base interactions energy: -238.281 where: short stacking energy: -111.708 Base-Backbone interact. energy: -0.791 local terms energy: -114.995472 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -32.859 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: 1, replica: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -471.697134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.697134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.779598 (E_RNA) where: Base-Base interactions energy: -317.001 where: short stacking energy: -157.240 Base-Backbone interact. energy: -1.087 local terms energy: -153.692114 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -47.028 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: 57 Temperature: 0.950000 Total energy: -475.194773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.194773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.339423 (E_RNA) where: Base-Base interactions energy: -320.780 where: short stacking energy: -156.882 Base-Backbone interact. energy: -0.501 local terms energy: -154.058279 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -31.377 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -47.217 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: 3, replica: 3 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -462.839995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.839995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.978730 (E_RNA) where: Base-Base interactions energy: -316.925 where: short stacking energy: -150.513 Base-Backbone interact. energy: -0.871 local terms energy: -145.182864 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -44.453 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: 1 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -445.944433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.944433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.122580 (E_RNA) where: Base-Base interactions energy: -300.521 where: short stacking energy: -138.758 Base-Backbone interact. energy: -0.001 local terms energy: -145.600857 where: bonds (distance) C4'-P energy: -31.470 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -43.144 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: 8 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -453.868996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.868996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.923919 (E_RNA) where: Base-Base interactions energy: -314.260 where: short stacking energy: -135.538 Base-Backbone interact. energy: -0.256 local terms energy: -139.408032 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -39.168 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: 10 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -411.302580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.302580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.562539 (E_RNA) where: Base-Base interactions energy: -277.196 where: short stacking energy: -135.465 Base-Backbone interact. energy: -0.857 local terms energy: -133.510094 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -41.106 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: 5 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -416.929767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.929767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.317417 (E_RNA) where: Base-Base interactions energy: -281.437 where: short stacking energy: -137.170 Base-Backbone interact. energy: -0.743 local terms energy: -135.137355 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -40.857 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: 8, replica: 4 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -378.311111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.311111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.881996 (E_RNA) where: Base-Base interactions energy: -273.368 where: short stacking energy: -122.886 Base-Backbone interact. energy: 1.102 local terms energy: -106.616491 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -20.538 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -31.353 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: 7 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -353.814921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.814921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.995968 (E_RNA) where: Base-Base interactions energy: -239.178 where: short stacking energy: -110.960 Base-Backbone interact. energy: 0.325 local terms energy: -115.142970 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -21.799 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -29.346 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -361.065944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.065944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.724784 (E_RNA) where: Base-Base interactions energy: -247.599 where: short stacking energy: -101.634 Base-Backbone interact. energy: -0.322 local terms energy: -113.803971 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -17.786 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -29.977 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: 1, replica: 6 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -461.943917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.943917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.525913 (E_RNA) where: Base-Base interactions energy: -306.077 where: short stacking energy: -148.800 Base-Backbone interact. energy: -0.021 local terms energy: -156.427165 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -45.561 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: 2, replica: 9 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -458.451510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.451510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.485335 (E_RNA) where: Base-Base interactions energy: -306.066 where: short stacking energy: -149.565 Base-Backbone interact. energy: -0.003 local terms energy: -152.416048 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -44.280 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -457.633339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.633339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.705761 (E_RNA) where: Base-Base interactions energy: -313.240 where: short stacking energy: -150.347 Base-Backbone interact. energy: 0.217 local terms energy: -144.682494 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -47.264 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: 3 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -450.928370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.928370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.116491 (E_RNA) where: Base-Base interactions energy: -299.375 where: short stacking energy: -138.817 Base-Backbone interact. energy: -0.079 local terms energy: -151.662258 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -40.246 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: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -442.732373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.732373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.332011 (E_RNA) where: Base-Base interactions energy: -313.220 where: short stacking energy: -126.327 Base-Backbone interact. energy: -0.339 local terms energy: -129.772034 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -17.705 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -40.100 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: 6, replica: 10 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -392.156333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.156333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.237762 (E_RNA) where: Base-Base interactions energy: -261.962 where: short stacking energy: -124.631 Base-Backbone interact. energy: -0.584 local terms energy: -129.691966 where: bonds (distance) C4'-P energy: -30.472 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -36.242 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -407.235856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.235856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.559495 (E_RNA) where: Base-Base interactions energy: -274.832 where: short stacking energy: -124.942 Base-Backbone interact. energy: -0.090 local terms energy: -132.637562 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -19.341 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -42.060 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: 8, replica: 5 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -376.944724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.944724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.337754 (E_RNA) where: Base-Base interactions energy: -264.030 where: short stacking energy: -117.457 Base-Backbone interact. energy: -0.879 local terms energy: -116.428219 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -30.536 Dist. restrs. and SS energy: 4.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -359.246257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.246257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.327162 (E_RNA) where: Base-Base interactions energy: -246.371 where: short stacking energy: -106.245 Base-Backbone interact. energy: 0.878 local terms energy: -113.833945 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -21.189 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -34.488 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -340.300338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.300338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.364725 (E_RNA) where: Base-Base interactions energy: -240.775 where: short stacking energy: -106.108 Base-Backbone interact. energy: -1.327 local terms energy: -98.262807 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -20.661 flat angles P-C4'-P energy: -6.050 tors. eta vs tors. theta energy: -30.685 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -469.311153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.311153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.664680 (E_RNA) where: Base-Base interactions energy: -319.691 where: short stacking energy: -153.483 Base-Backbone interact. energy: -0.645 local terms energy: -149.328607 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -47.784 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: 2, replica: 1 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -461.246421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.246421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.420617 (E_RNA) where: Base-Base interactions energy: -302.782 where: short stacking energy: -148.261 Base-Backbone interact. energy: -0.741 local terms energy: -157.897283 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -47.600 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: 59 Temperature: 1.000000 Total energy: -439.014243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.014243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.107913 (E_RNA) where: Base-Base interactions energy: -290.998 where: short stacking energy: -141.000 Base-Backbone interact. energy: -0.402 local terms energy: -147.708193 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -39.674 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: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -442.243331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.243331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.390060 (E_RNA) where: Base-Base interactions energy: -313.763 where: short stacking energy: -136.975 Base-Backbone interact. energy: 0.767 local terms energy: -129.394446 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -37.048 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: 3 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -411.059987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.059987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.501746 (E_RNA) where: Base-Base interactions energy: -270.542 where: short stacking energy: -122.727 Base-Backbone interact. energy: -0.646 local terms energy: -140.314170 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -36.536 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: 6, replica: 10 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -396.098543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.098543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.761933 (E_RNA) where: Base-Base interactions energy: -276.329 where: short stacking energy: -117.818 Base-Backbone interact. energy: -0.322 local terms energy: -120.110528 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -31.827 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -381.509023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.509023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.014757 (E_RNA) where: Base-Base interactions energy: -281.703 where: short stacking energy: -129.294 Base-Backbone interact. energy: 2.495 local terms energy: -103.806821 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -8.124 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: -34.595 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: 59 Temperature: 1.250000 Total energy: -362.756796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.756796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.038431 (E_RNA) where: Base-Base interactions energy: -236.181 where: short stacking energy: -96.123 Base-Backbone interact. energy: -0.186 local terms energy: -126.672201 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -30.308 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: 9, replica: 5 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -352.842233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.842233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.009353 (E_RNA) where: Base-Base interactions energy: -237.025 where: short stacking energy: -100.603 Base-Backbone interact. energy: 0.175 local terms energy: -116.159625 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -31.809 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: 7 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -347.186054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.186054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.187076 (E_RNA) where: Base-Base interactions energy: -241.390 where: short stacking energy: -108.545 Base-Backbone interact. energy: -1.002 local terms energy: -106.794702 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -26.617 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -464.309317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.309317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.309317 (E_RNA) where: Base-Base interactions energy: -312.375 where: short stacking energy: -154.336 Base-Backbone interact. energy: -0.583 local terms energy: -151.350614 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -44.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -453.198452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.198452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.135005 (E_RNA) where: Base-Base interactions energy: -309.076 where: short stacking energy: -134.255 Base-Backbone interact. energy: -0.498 local terms energy: -144.560377 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -38.191 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: 3, replica: 8 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -445.692918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.692918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.263194 (E_RNA) where: Base-Base interactions energy: -304.645 where: short stacking energy: -127.616 Base-Backbone interact. energy: -0.108 local terms energy: -143.509983 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -39.676 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: 4, replica: 9 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -438.881182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.881182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.059918 (E_RNA) where: Base-Base interactions energy: -304.452 where: short stacking energy: -146.299 Base-Backbone interact. energy: -0.048 local terms energy: -134.559538 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -44.834 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -443.557375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.557375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.835622 (E_RNA) where: Base-Base interactions energy: -299.045 where: short stacking energy: -137.616 Base-Backbone interact. energy: -0.006 local terms energy: -144.784761 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -44.475 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: 10 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -407.121081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.121081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.265644 (E_RNA) where: Base-Base interactions energy: -275.468 where: short stacking energy: -116.349 Base-Backbone interact. energy: -1.040 local terms energy: -131.757921 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -33.265 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -365.888167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.888167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.150593 (E_RNA) where: Base-Base interactions energy: -247.691 where: short stacking energy: -116.353 Base-Backbone interact. energy: -0.417 local terms energy: -118.042550 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -30.276 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -368.748910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.748910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.653149 (E_RNA) where: Base-Base interactions energy: -248.704 where: short stacking energy: -127.031 Base-Backbone interact. energy: -0.016 local terms energy: -120.933191 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -38.331 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: 9, replica: 5 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -342.443912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.443912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.087461 (E_RNA) where: Base-Base interactions energy: -235.789 where: short stacking energy: -110.551 Base-Backbone interact. energy: -0.432 local terms energy: -106.866361 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -9.476 tors. eta vs tors. theta energy: -32.848 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: 10, replica: 7 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -338.513984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.513984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.301867 (E_RNA) where: Base-Base interactions energy: -228.015 where: short stacking energy: -105.331 Base-Backbone interact. energy: -0.973 local terms energy: -110.313361 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -19.709 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -30.048 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: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -460.385237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.385237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.497218 (E_RNA) where: Base-Base interactions energy: -310.904 where: short stacking energy: -147.299 Base-Backbone interact. energy: -1.282 local terms energy: -148.310826 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -41.076 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: 61 Temperature: 0.950000 Total energy: -462.434114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.434114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.682196 (E_RNA) where: Base-Base interactions energy: -319.200 where: short stacking energy: -141.812 Base-Backbone interact. energy: -0.341 local terms energy: -143.141545 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -41.859 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: 1 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -467.677606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.677606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.877195 (E_RNA) where: Base-Base interactions energy: -319.738 where: short stacking energy: -150.052 Base-Backbone interact. energy: 0.931 local terms energy: -149.069559 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -40.166 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: 3 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -446.352312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.352312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.487278 (E_RNA) where: Base-Base interactions energy: -305.777 where: short stacking energy: -146.428 Base-Backbone interact. energy: -0.192 local terms energy: -140.518487 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -46.756 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -439.708067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.708067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.701736 (E_RNA) where: Base-Base interactions energy: -302.359 where: short stacking energy: -145.983 Base-Backbone interact. energy: -0.039 local terms energy: -139.303755 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -46.526 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: 6, replica: 10 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -407.713451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.713451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.525449 (E_RNA) where: Base-Base interactions energy: -280.666 where: short stacking energy: -111.437 Base-Backbone interact. energy: -0.306 local terms energy: -129.553893 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -33.460 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: 7, replica: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -374.578812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.578812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.694964 (E_RNA) where: Base-Base interactions energy: -259.448 where: short stacking energy: -119.841 Base-Backbone interact. energy: -0.153 local terms energy: -115.093225 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -33.588 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: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -387.608858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.608858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.550426 (E_RNA) where: Base-Base interactions energy: -272.830 where: short stacking energy: -125.811 Base-Backbone interact. energy: -0.736 local terms energy: -114.984539 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -29.509 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: 9, replica: 5 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -355.250574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.250574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.699003 (E_RNA) where: Base-Base interactions energy: -235.054 where: short stacking energy: -97.889 Base-Backbone interact. energy: 0.453 local terms energy: -122.098180 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -28.806 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -343.892112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.892112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.002249 (E_RNA) where: Base-Base interactions energy: -232.616 where: short stacking energy: -101.203 Base-Backbone interact. energy: -0.814 local terms energy: -110.572028 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -22.825 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: 1, replica: 8 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -464.167772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.167772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.229571 (E_RNA) where: Base-Base interactions energy: -311.155 where: short stacking energy: -134.970 Base-Backbone interact. energy: -1.206 local terms energy: -151.868415 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -44.061 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -453.653799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.653799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.612525 (E_RNA) where: Base-Base interactions energy: -307.364 where: short stacking energy: -147.950 Base-Backbone interact. energy: -0.009 local terms energy: -147.240276 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -45.310 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -450.434231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.434231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.624538 (E_RNA) where: Base-Base interactions energy: -308.725 where: short stacking energy: -141.821 Base-Backbone interact. energy: -0.026 local terms energy: -141.874145 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -42.840 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: 1 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -452.482446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.482446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.006558 (E_RNA) where: Base-Base interactions energy: -309.400 where: short stacking energy: -144.704 Base-Backbone interact. energy: -0.028 local terms energy: -143.578557 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -41.363 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: 5, replica: 9 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -426.740966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.740966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.045930 (E_RNA) where: Base-Base interactions energy: -294.886 where: short stacking energy: -126.941 Base-Backbone interact. energy: -0.469 local terms energy: -132.690782 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -37.592 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: 6, replica: 10 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -392.603891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.603891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.012270 (E_RNA) where: Base-Base interactions energy: -259.779 where: short stacking energy: -132.646 Base-Backbone interact. energy: -0.598 local terms energy: -132.635406 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -35.978 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: 7, replica: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -377.494773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.494773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.563284 (E_RNA) where: Base-Base interactions energy: -254.775 where: short stacking energy: -115.874 Base-Backbone interact. energy: -0.190 local terms energy: -124.598050 where: bonds (distance) C4'-P energy: -15.754 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -33.840 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -383.234849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.234849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.709456 (E_RNA) where: Base-Base interactions energy: -260.638 where: short stacking energy: -112.081 Base-Backbone interact. energy: -0.115 local terms energy: -122.956388 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -31.805 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: 9, replica: 7 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -367.196560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.196560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.556410 (E_RNA) where: Base-Base interactions energy: -252.857 where: short stacking energy: -107.149 Base-Backbone interact. energy: -0.766 local terms energy: -113.933945 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -14.848 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -33.113 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: 10, replica: 5 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -347.123442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.123442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.740981 (E_RNA) where: Base-Base interactions energy: -235.115 where: short stacking energy: -101.383 Base-Backbone interact. energy: -0.165 local terms energy: -112.461296 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -29.951 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: 1, replica: 8 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -480.919386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.919386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.919386 (E_RNA) where: Base-Base interactions energy: -328.231 where: short stacking energy: -149.644 Base-Backbone interact. energy: -0.175 local terms energy: -152.513034 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -43.606 Dist. restrs. and SS energy: 0.000 (S_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: 63 Temperature: 0.950000 Total energy: -470.125539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.125539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.294446 (E_RNA) where: Base-Base interactions energy: -323.336 where: short stacking energy: -157.182 Base-Backbone interact. energy: -0.576 local terms energy: -146.382206 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -43.892 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -455.338244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.338244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.345214 (E_RNA) where: Base-Base interactions energy: -306.436 where: short stacking energy: -146.113 Base-Backbone interact. energy: -0.190 local terms energy: -148.719332 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -43.920 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -457.445038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.445038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.656499 (E_RNA) where: Base-Base interactions energy: -307.065 where: short stacking energy: -141.962 Base-Backbone interact. energy: -0.181 local terms energy: -150.410317 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -45.741 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: 9 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -433.918277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.918277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.315722 (E_RNA) where: Base-Base interactions energy: -289.343 where: short stacking energy: -118.149 Base-Backbone interact. energy: -0.292 local terms energy: -144.681149 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -38.398 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: 6, replica: 10 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -394.562655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.562655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.318766 (E_RNA) where: Base-Base interactions energy: -265.917 where: short stacking energy: -115.793 Base-Backbone interact. energy: -1.582 local terms energy: -127.820536 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -28.660 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: 7, replica: 4 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -375.609375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.609375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.119910 (E_RNA) where: Base-Base interactions energy: -264.713 where: short stacking energy: -124.856 Base-Backbone interact. energy: 0.904 local terms energy: -112.311402 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -22.693 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: -32.771 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: 2 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -390.350998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.350998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.415044 (E_RNA) where: Base-Base interactions energy: -258.762 where: short stacking energy: -121.381 Base-Backbone interact. energy: -0.699 local terms energy: -130.954310 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -39.630 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -361.082070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.082070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.580851 (E_RNA) where: Base-Base interactions energy: -255.093 where: short stacking energy: -107.044 Base-Backbone interact. energy: -0.367 local terms energy: -106.121197 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -17.656 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -26.935 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -335.754388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.754388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.137759 (E_RNA) where: Base-Base interactions energy: -231.837 where: short stacking energy: -114.050 Base-Backbone interact. energy: -0.161 local terms energy: -104.139822 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -14.964 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -24.456 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: 64 Temperature: 0.900000 Total energy: -470.802512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.802512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.007664 (E_RNA) where: Base-Base interactions energy: -329.065 where: short stacking energy: -140.803 Base-Backbone interact. energy: -0.892 local terms energy: -141.051097 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -42.716 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: 6 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -465.275294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.275294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.874183 (E_RNA) where: Base-Base interactions energy: -328.922 where: short stacking energy: -148.394 Base-Backbone interact. energy: 0.170 local terms energy: -138.122151 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -45.513 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -456.933710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.933710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.210573 (E_RNA) where: Base-Base interactions energy: -307.404 where: short stacking energy: -151.269 Base-Backbone interact. energy: -0.136 local terms energy: -149.670970 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -43.687 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: 3 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -443.902315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.902315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.583701 (E_RNA) where: Base-Base interactions energy: -300.647 where: short stacking energy: -140.824 Base-Backbone interact. energy: -0.001 local terms energy: -144.935466 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -46.539 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: 10 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -422.077913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.077913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.363819 (E_RNA) where: Base-Base interactions energy: -295.535 where: short stacking energy: -135.651 Base-Backbone interact. energy: -0.371 local terms energy: -126.457760 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -37.128 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: 64 Temperature: 1.150000 Total energy: -423.343324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.343324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.144217 (E_RNA) where: Base-Base interactions energy: -304.422 where: short stacking energy: -123.105 Base-Backbone interact. energy: 0.242 local terms energy: -119.963678 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -31.836 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: 7, replica: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -376.979725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.979725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.018712 (E_RNA) where: Base-Base interactions energy: -252.074 where: short stacking energy: -111.994 Base-Backbone interact. energy: 2.275 local terms energy: -127.220477 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -35.833 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -377.518712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.518712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.525329 (E_RNA) where: Base-Base interactions energy: -248.188 where: short stacking energy: -114.781 Base-Backbone interact. energy: -0.744 local terms energy: -128.593761 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -35.241 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -370.219006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.219006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.950755 (E_RNA) where: Base-Base interactions energy: -239.236 where: short stacking energy: -108.975 Base-Backbone interact. energy: -0.008 local terms energy: -131.706986 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -35.236 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -336.117684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.117684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.758041 (E_RNA) where: Base-Base interactions energy: -221.757 where: short stacking energy: -92.986 Base-Backbone interact. energy: 1.403 local terms energy: -116.404362 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -24.783 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: 1, replica: 8 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -465.190672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.190672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.577657 (E_RNA) where: Base-Base interactions energy: -306.396 where: short stacking energy: -140.038 Base-Backbone interact. energy: -1.778 local terms energy: -157.403033 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -42.015 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -468.551986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.551986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.638404 (E_RNA) where: Base-Base interactions energy: -314.869 where: short stacking energy: -149.121 Base-Backbone interact. energy: -0.035 local terms energy: -154.735090 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -46.593 Dist. restrs. and SS energy: 1.086 (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: 1 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -461.081775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.081775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.128584 (E_RNA) where: Base-Base interactions energy: -315.888 where: short stacking energy: -140.644 Base-Backbone interact. energy: -0.264 local terms energy: -144.976047 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -44.830 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: 10 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -439.884725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.884725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.433132 (E_RNA) where: Base-Base interactions energy: -296.903 where: short stacking energy: -123.732 Base-Backbone interact. energy: -0.013 local terms energy: -143.517897 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -41.844 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: 5, replica: 3 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -438.903395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.903395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.086938 (E_RNA) where: Base-Base interactions energy: -294.724 where: short stacking energy: -147.238 Base-Backbone interact. energy: -0.516 local terms energy: -143.847543 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -43.787 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: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -411.795870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.795870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.606406 (E_RNA) where: Base-Base interactions energy: -272.067 where: short stacking energy: -119.743 Base-Backbone interact. energy: -0.002 local terms energy: -141.537669 where: bonds (distance) C4'-P energy: -32.153 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -41.626 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -377.026449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.026449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.206230 (E_RNA) where: Base-Base interactions energy: -246.888 where: short stacking energy: -123.381 Base-Backbone interact. energy: -0.051 local terms energy: -130.266723 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -41.877 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: 4 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -377.931613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.931613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.739860 (E_RNA) where: Base-Base interactions energy: -258.722 where: short stacking energy: -112.188 Base-Backbone interact. energy: -0.552 local terms energy: -120.466327 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -22.708 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -31.130 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -337.711104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.711104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.143684 (E_RNA) where: Base-Base interactions energy: -222.172 where: short stacking energy: -90.404 Base-Backbone interact. energy: -0.116 local terms energy: -115.855429 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -25.969 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: 7 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -349.440647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.440647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.859700 (E_RNA) where: Base-Base interactions energy: -232.652 where: short stacking energy: -108.718 Base-Backbone interact. energy: -0.158 local terms energy: -119.049995 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -7.767 tors. eta vs tors. theta energy: -32.420 Dist. restrs. and SS energy: 2.419 (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: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -465.418616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.418616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.445450 (E_RNA) where: Base-Base interactions energy: -320.278 where: short stacking energy: -149.491 Base-Backbone interact. energy: -0.157 local terms energy: -145.010364 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -43.778 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: 8 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -462.545007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.545007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.772734 (E_RNA) where: Base-Base interactions energy: -320.183 where: short stacking energy: -142.932 Base-Backbone interact. energy: -0.217 local terms energy: -142.372129 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -41.457 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: 10 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -454.895197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.895197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.978499 (E_RNA) where: Base-Base interactions energy: -305.363 where: short stacking energy: -141.290 Base-Backbone interact. energy: 1.363 local terms energy: -150.978556 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -44.243 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: 1 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -447.664192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.664192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.761384 (E_RNA) where: Base-Base interactions energy: -301.906 where: short stacking energy: -141.808 Base-Backbone interact. energy: -0.008 local terms energy: -145.847155 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -41.268 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: 9 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -436.368139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.368139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.204113 (E_RNA) where: Base-Base interactions energy: -294.161 where: short stacking energy: -133.173 Base-Backbone interact. energy: 0.474 local terms energy: -144.516406 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -41.235 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: 6, replica: 3 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -426.425808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.425808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.256787 (E_RNA) where: Base-Base interactions energy: -285.056 where: short stacking energy: -139.240 Base-Backbone interact. energy: -0.785 local terms energy: -141.415983 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -41.297 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -377.808385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.808385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.095784 (E_RNA) where: Base-Base interactions energy: -252.872 where: short stacking energy: -125.173 Base-Backbone interact. energy: -0.026 local terms energy: -125.197128 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -29.320 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: 4 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -380.906704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.906704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.256002 (E_RNA) where: Base-Base interactions energy: -243.388 where: short stacking energy: -113.248 Base-Backbone interact. energy: -0.202 local terms energy: -137.666056 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -34.117 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: 9, replica: 7 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -345.781134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.781134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.902294 (E_RNA) where: Base-Base interactions energy: -226.836 where: short stacking energy: -104.751 Base-Backbone interact. energy: -0.269 local terms energy: -118.797441 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -28.115 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: 5 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -303.077850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.077850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.476010 (E_RNA) where: Base-Base interactions energy: -205.681 where: short stacking energy: -84.555 Base-Backbone interact. energy: 0.552 local terms energy: -98.347195 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -6.591 tors. eta vs tors. theta energy: -22.895 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -474.342447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.342447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.868619 (E_RNA) where: Base-Base interactions energy: -324.349 where: short stacking energy: -140.926 Base-Backbone interact. energy: -0.002 local terms energy: -152.516952 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -45.278 Dist. restrs. and SS energy: 2.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -465.495895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.495895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.694548 (E_RNA) where: Base-Base interactions energy: -316.478 where: short stacking energy: -143.122 Base-Backbone interact. energy: -0.514 local terms energy: -148.701785 where: bonds (distance) C4'-P energy: -29.756 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -39.896 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -455.199189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.199189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.864771 (E_RNA) where: Base-Base interactions energy: -306.196 where: short stacking energy: -151.796 Base-Backbone interact. energy: 0.198 local terms energy: -149.867414 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -45.240 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: 4, replica: 9 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -443.936605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.936605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.103485 (E_RNA) where: Base-Base interactions energy: -301.464 where: short stacking energy: -143.497 Base-Backbone interact. energy: -0.012 local terms energy: -143.627293 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -43.466 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -438.215551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.215551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.455960 (E_RNA) where: Base-Base interactions energy: -294.610 where: short stacking energy: -144.073 Base-Backbone interact. energy: -0.639 local terms energy: -143.206503 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -44.847 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: 3 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -423.712243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.712243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.055725 (E_RNA) where: Base-Base interactions energy: -277.273 where: short stacking energy: -132.478 Base-Backbone interact. energy: -0.017 local terms energy: -146.766018 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -44.851 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: 67 Temperature: 1.200000 Total energy: -390.068445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.068445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.097637 (E_RNA) where: Base-Base interactions energy: -269.578 where: short stacking energy: -128.572 Base-Backbone interact. energy: -0.196 local terms energy: -121.323546 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -8.876 tors. eta vs tors. theta energy: -34.476 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: 8, replica: 4 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -354.369602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.369602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.623487 (E_RNA) where: Base-Base interactions energy: -237.774 where: short stacking energy: -103.264 Base-Backbone interact. energy: -0.020 local terms energy: -116.829284 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -26.426 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: 7 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -356.067063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.067063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.896496 (E_RNA) where: Base-Base interactions energy: -242.824 where: short stacking energy: -116.013 Base-Backbone interact. energy: -0.210 local terms energy: -113.863187 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -32.521 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -338.221893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.221893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.449323 (E_RNA) where: Base-Base interactions energy: -236.202 where: short stacking energy: -114.964 Base-Backbone interact. energy: -0.140 local terms energy: -102.107188 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -21.148 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -25.911 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -468.301143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.301143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.394912 (E_RNA) where: Base-Base interactions energy: -314.794 where: short stacking energy: -140.568 Base-Backbone interact. energy: -0.992 local terms energy: -152.608382 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -42.396 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -463.341071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.341071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.949578 (E_RNA) where: Base-Base interactions energy: -312.809 where: short stacking energy: -138.000 Base-Backbone interact. energy: -0.051 local terms energy: -152.088779 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -44.328 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: 3, replica: 9 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -440.405970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.405970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.622541 (E_RNA) where: Base-Base interactions energy: -296.821 where: short stacking energy: -146.286 Base-Backbone interact. energy: -0.005 local terms energy: -143.795963 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -45.347 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: 10 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -443.867631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.867631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.910931 (E_RNA) where: Base-Base interactions energy: -302.301 where: short stacking energy: -135.585 Base-Backbone interact. energy: -0.005 local terms energy: -141.605135 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -42.677 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -445.660255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.660255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.381133 (E_RNA) where: Base-Base interactions energy: -298.119 where: short stacking energy: -142.646 Base-Backbone interact. energy: -0.159 local terms energy: -148.103410 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -44.300 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: 6, replica: 3 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -418.177949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.177949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.517251 (E_RNA) where: Base-Base interactions energy: -279.303 where: short stacking energy: -127.727 Base-Backbone interact. energy: -0.849 local terms energy: -138.365307 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -36.428 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: 7, replica: 2 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -389.182584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.182584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.446539 (E_RNA) where: Base-Base interactions energy: -268.896 where: short stacking energy: -122.251 Base-Backbone interact. energy: -0.916 local terms energy: -119.634968 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -31.674 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: 8, replica: 4 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -367.116488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.116488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.997338 (E_RNA) where: Base-Base interactions energy: -238.516 where: short stacking energy: -107.912 Base-Backbone interact. energy: 0.915 local terms energy: -132.396075 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -36.686 Dist. restrs. and SS energy: 2.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -372.061242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.061242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.366089 (E_RNA) where: Base-Base interactions energy: -256.544 where: short stacking energy: -109.911 Base-Backbone interact. energy: -0.648 local terms energy: -116.174325 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -37.338 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: 10, replica: 7 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -338.943925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.943925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.508934 (E_RNA) where: Base-Base interactions energy: -219.483 where: short stacking energy: -99.123 Base-Backbone interact. energy: -0.475 local terms energy: -122.551341 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -27.762 Dist. restrs. and SS energy: 3.565 (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: 69 Temperature: 0.900000 Total energy: -469.085395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.085395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.209259 (E_RNA) where: Base-Base interactions energy: -321.859 where: short stacking energy: -141.478 Base-Backbone interact. energy: -0.098 local terms energy: -147.252834 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -43.368 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: 9 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -465.056561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.056561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.417546 (E_RNA) where: Base-Base interactions energy: -315.123 where: short stacking energy: -145.269 Base-Backbone interact. energy: -0.003 local terms energy: -150.292029 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -43.804 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: 6 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -459.786736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.786736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.270219 (E_RNA) where: Base-Base interactions energy: -314.386 where: short stacking energy: -146.917 Base-Backbone interact. energy: -0.021 local terms energy: -146.863508 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -44.624 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -445.236450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.236450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.399202 (E_RNA) where: Base-Base interactions energy: -300.596 where: short stacking energy: -135.801 Base-Backbone interact. energy: -0.006 local terms energy: -144.797129 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -41.117 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -444.917697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.917697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.955978 (E_RNA) where: Base-Base interactions energy: -303.002 where: short stacking energy: -132.943 Base-Backbone interact. energy: -0.046 local terms energy: -141.907119 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -38.206 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: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -419.438557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.438557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.294961 (E_RNA) where: Base-Base interactions energy: -279.909 where: short stacking energy: -125.854 Base-Backbone interact. energy: -0.840 local terms energy: -139.545255 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -44.790 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: 7, replica: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -421.793618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.793618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.193709 (E_RNA) where: Base-Base interactions energy: -290.627 where: short stacking energy: -130.246 Base-Backbone interact. energy: -0.195 local terms energy: -132.372539 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -43.448 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -407.343271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.343271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.923457 (E_RNA) where: Base-Base interactions energy: -276.022 where: short stacking energy: -131.727 Base-Backbone interact. energy: -0.630 local terms energy: -132.271814 where: bonds (distance) C4'-P energy: -13.927 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -46.385 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -371.450984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.450984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.765455 (E_RNA) where: Base-Base interactions energy: -249.821 where: short stacking energy: -114.013 Base-Backbone interact. energy: -0.444 local terms energy: -121.500136 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -33.455 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: 7 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -375.028143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.028143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.867127 (E_RNA) where: Base-Base interactions energy: -250.530 where: short stacking energy: -110.763 Base-Backbone interact. energy: -0.340 local terms energy: -125.997292 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -35.333 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -472.246614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.246614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.306305 (E_RNA) where: Base-Base interactions energy: -321.786 where: short stacking energy: -141.188 Base-Backbone interact. energy: -0.144 local terms energy: -150.376081 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -42.600 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -464.466898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.466898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.999513 (E_RNA) where: Base-Base interactions energy: -316.740 where: short stacking energy: -154.422 Base-Backbone interact. energy: -0.157 local terms energy: -148.101981 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -44.308 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: 3, replica: 6 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -452.213253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.213253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.345074 (E_RNA) where: Base-Base interactions energy: -314.116 where: short stacking energy: -148.520 Base-Backbone interact. energy: -0.632 local terms energy: -138.597229 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -44.550 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: 4, replica: 1 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -443.740656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.740656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.039876 (E_RNA) where: Base-Base interactions energy: -299.944 where: short stacking energy: -148.649 Base-Backbone interact. energy: -1.046 local terms energy: -143.050251 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -43.836 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -447.734587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.734587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.293255 (E_RNA) where: Base-Base interactions energy: -311.231 where: short stacking energy: -135.129 Base-Backbone interact. energy: -0.102 local terms energy: -136.960079 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -40.217 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: 6, replica: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -414.959726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.959726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.196932 (E_RNA) where: Base-Base interactions energy: -281.433 where: short stacking energy: -134.439 Base-Backbone interact. energy: 0.314 local terms energy: -134.077393 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -41.768 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: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -387.497336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.497336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.616726 (E_RNA) where: Base-Base interactions energy: -262.685 where: short stacking energy: -125.406 Base-Backbone interact. energy: -0.399 local terms energy: -125.533158 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -38.172 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -380.792835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.792835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.329634 (E_RNA) where: Base-Base interactions energy: -262.419 where: short stacking energy: -105.217 Base-Backbone interact. energy: -0.608 local terms energy: -119.302284 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -19.299 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -33.268 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: 4 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -354.939347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.939347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.270454 (E_RNA) where: Base-Base interactions energy: -242.845 where: short stacking energy: -110.281 Base-Backbone interact. energy: -0.138 local terms energy: -112.288214 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -31.787 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: 7 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -326.355369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.355369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.671882 (E_RNA) where: Base-Base interactions energy: -218.422 where: short stacking energy: -100.286 Base-Backbone interact. energy: -0.299 local terms energy: -107.950851 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -15.706 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -31.044 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: 8 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -475.121453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.121453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.191798 (E_RNA) where: Base-Base interactions energy: -324.022 where: short stacking energy: -138.008 Base-Backbone interact. energy: -0.533 local terms energy: -150.636745 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -42.104 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -448.582664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.582664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.739712 (E_RNA) where: Base-Base interactions energy: -301.172 where: short stacking energy: -151.348 Base-Backbone interact. energy: -0.039 local terms energy: -147.528688 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -44.582 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: 6 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -457.734693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.734693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.952542 (E_RNA) where: Base-Base interactions energy: -315.860 where: short stacking energy: -137.719 Base-Backbone interact. energy: -0.212 local terms energy: -141.880433 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -44.193 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: 71 Temperature: 1.050000 Total energy: -453.551618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.551618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.821971 (E_RNA) where: Base-Base interactions energy: -310.104 where: short stacking energy: -130.844 Base-Backbone interact. energy: -0.123 local terms energy: -143.595645 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -39.818 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: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -440.335791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.335791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.458359 (E_RNA) where: Base-Base interactions energy: -294.232 where: short stacking energy: -138.883 Base-Backbone interact. energy: -0.086 local terms energy: -146.140215 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -42.447 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: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -431.219072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.219072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.778284 (E_RNA) where: Base-Base interactions energy: -289.817 where: short stacking energy: -139.488 Base-Backbone interact. energy: -0.025 local terms energy: -141.935319 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -39.340 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: 7, replica: 2 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -375.203036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.203036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.834326 (E_RNA) where: Base-Base interactions energy: -249.770 where: short stacking energy: -113.825 Base-Backbone interact. energy: -1.349 local terms energy: -124.715398 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -30.253 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -352.688479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.688479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.963878 (E_RNA) where: Base-Base interactions energy: -240.142 where: short stacking energy: -106.538 Base-Backbone interact. energy: -0.496 local terms energy: -112.325899 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -32.310 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -380.662442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.662442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.764291 (E_RNA) where: Base-Base interactions energy: -256.523 where: short stacking energy: -131.906 Base-Backbone interact. energy: -0.550 local terms energy: -123.691114 where: bonds (distance) C4'-P energy: -12.828 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -39.977 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -347.854219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.854219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.938581 (E_RNA) where: Base-Base interactions energy: -241.911 where: short stacking energy: -102.767 Base-Backbone interact. energy: -1.213 local terms energy: -109.814783 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -22.244 flat angles P-C4'-P energy: -9.086 tors. eta vs tors. theta energy: -29.469 Dist. restrs. and SS energy: 5.084 (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: 8 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -478.173925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.173925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.285423 (E_RNA) where: Base-Base interactions energy: -329.417 where: short stacking energy: -146.100 Base-Backbone interact. energy: -0.466 local terms energy: -148.402585 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -41.104 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: 9 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -454.045962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.045962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.119281 (E_RNA) where: Base-Base interactions energy: -313.012 where: short stacking energy: -152.620 Base-Backbone interact. energy: -0.003 local terms energy: -141.104465 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -45.295 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -458.105379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.105379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.528421 (E_RNA) where: Base-Base interactions energy: -311.397 where: short stacking energy: -132.371 Base-Backbone interact. energy: -0.154 local terms energy: -146.977431 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -40.932 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: 4, replica: 6 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -452.673322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.673322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.702329 (E_RNA) where: Base-Base interactions energy: -313.948 where: short stacking energy: -130.471 Base-Backbone interact. energy: 0.010 local terms energy: -138.764559 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -34.015 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -428.686581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.686581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.973207 (E_RNA) where: Base-Base interactions energy: -293.166 where: short stacking energy: -131.905 Base-Backbone interact. energy: 0.499 local terms energy: -137.305720 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -41.389 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -420.735708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.735708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.879138 (E_RNA) where: Base-Base interactions energy: -282.931 where: short stacking energy: -134.322 Base-Backbone interact. energy: -1.200 local terms energy: -136.747295 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -42.968 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -413.201111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.201111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.734438 (E_RNA) where: Base-Base interactions energy: -281.520 where: short stacking energy: -124.136 Base-Backbone interact. energy: -1.053 local terms energy: -131.161361 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -43.313 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: 72 Temperature: 1.250000 Total energy: -362.079250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.079250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.164215 (E_RNA) where: Base-Base interactions energy: -239.552 where: short stacking energy: -116.936 Base-Backbone interact. energy: -0.610 local terms energy: -122.002766 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -32.422 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -354.233145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.233145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.622443 (E_RNA) where: Base-Base interactions energy: -236.132 where: short stacking energy: -99.297 Base-Backbone interact. energy: -0.267 local terms energy: -118.223807 where: bonds (distance) C4'-P energy: -30.667 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -23.540 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -348.030595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.030595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.671146 (E_RNA) where: Base-Base interactions energy: -231.596 where: short stacking energy: -105.603 Base-Backbone interact. energy: -0.036 local terms energy: -119.039445 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -33.767 Dist. restrs. and SS energy: 2.641 (S_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: 73 Temperature: 0.900000 Total energy: -471.629448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.629448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.782654 (E_RNA) where: Base-Base interactions energy: -330.647 where: short stacking energy: -133.582 Base-Backbone interact. energy: -0.079 local terms energy: -141.055876 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -39.499 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: 10 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -465.108882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.108882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.371800 (E_RNA) where: Base-Base interactions energy: -322.178 where: short stacking energy: -144.328 Base-Backbone interact. energy: -0.116 local terms energy: -143.077386 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -41.772 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: 73 Temperature: 1.000000 Total energy: -451.094403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.094403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.188147 (E_RNA) where: Base-Base interactions energy: -301.618 where: short stacking energy: -146.640 Base-Backbone interact. energy: -0.741 local terms energy: -148.829561 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -45.228 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -454.944400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.944400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.082726 (E_RNA) where: Base-Base interactions energy: -316.234 where: short stacking energy: -134.811 Base-Backbone interact. energy: -0.872 local terms energy: -137.976476 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -37.662 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: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -442.298599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.298599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.380813 (E_RNA) where: Base-Base interactions energy: -292.545 where: short stacking energy: -139.721 Base-Backbone interact. energy: -0.507 local terms energy: -149.328651 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -43.930 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: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -402.254400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.254400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.892706 (E_RNA) where: Base-Base interactions energy: -272.075 where: short stacking energy: -123.518 Base-Backbone interact. energy: -0.661 local terms energy: -130.156983 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -37.844 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -417.314268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.314268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.616913 (E_RNA) where: Base-Base interactions energy: -290.109 where: short stacking energy: -143.001 Base-Backbone interact. energy: -0.002 local terms energy: -127.505863 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -45.199 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: 5 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -351.936217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.936217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.755491 (E_RNA) where: Base-Base interactions energy: -236.299 where: short stacking energy: -115.379 Base-Backbone interact. energy: -0.009 local terms energy: -116.447866 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -21.811 flat angles P-C4'-P energy: -8.690 tors. eta vs tors. theta energy: -33.390 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -346.620681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.620681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.692405 (E_RNA) where: Base-Base interactions energy: -218.245 where: short stacking energy: -93.623 Base-Backbone interact. energy: -0.108 local terms energy: -128.338669 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -28.845 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -346.528690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.528690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.897077 (E_RNA) where: Base-Base interactions energy: -242.090 where: short stacking energy: -106.409 Base-Backbone interact. energy: -0.053 local terms energy: -104.754294 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -16.387 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -27.379 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: 74 Temperature: 0.900000 Total energy: -476.220997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.220997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.747445 (E_RNA) where: Base-Base interactions energy: -333.059 where: short stacking energy: -145.273 Base-Backbone interact. energy: -0.910 local terms energy: -142.777716 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -41.956 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: 2, replica: 8 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -466.977131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.977131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.135065 (E_RNA) where: Base-Base interactions energy: -315.844 where: short stacking energy: -139.471 Base-Backbone interact. energy: -1.226 local terms energy: -150.064730 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -42.357 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -460.581952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.581952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.650894 (E_RNA) where: Base-Base interactions energy: -320.195 where: short stacking energy: -131.796 Base-Backbone interact. energy: -0.098 local terms energy: -140.358601 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -34.957 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: 9 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -449.093190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.093190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.587640 (E_RNA) where: Base-Base interactions energy: -294.267 where: short stacking energy: -126.263 Base-Backbone interact. energy: -0.001 local terms energy: -155.319446 where: bonds (distance) C4'-P energy: -30.783 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -42.037 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: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -453.752692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.752692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.879024 (E_RNA) where: Base-Base interactions energy: -308.836 where: short stacking energy: -146.090 Base-Backbone interact. energy: -0.339 local terms energy: -144.704111 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -44.567 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -426.171437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.171437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.502913 (E_RNA) where: Base-Base interactions energy: -287.092 where: short stacking energy: -133.494 Base-Backbone interact. energy: 0.265 local terms energy: -139.676043 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -40.876 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: 7, replica: 4 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -418.115689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.115689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.848079 (E_RNA) where: Base-Base interactions energy: -286.220 where: short stacking energy: -137.758 Base-Backbone interact. energy: -0.076 local terms energy: -134.551968 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -47.059 Dist. restrs. and SS energy: 2.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -365.417842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.417842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.500228 (E_RNA) where: Base-Base interactions energy: -244.640 where: short stacking energy: -106.665 Base-Backbone interact. energy: -0.155 local terms energy: -121.705833 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -28.953 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: 7 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -353.665236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.665236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.412212 (E_RNA) where: Base-Base interactions energy: -237.205 where: short stacking energy: -118.340 Base-Backbone interact. energy: 1.154 local terms energy: -120.361252 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -39.224 Dist. restrs. and SS energy: 2.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -377.603914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.603914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.150899 (E_RNA) where: Base-Base interactions energy: -250.737 where: short stacking energy: -122.244 Base-Backbone interact. energy: -0.008 local terms energy: -127.406619 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -36.875 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: 1, replica: 10 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -471.908423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.908423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.495797 (E_RNA) where: Base-Base interactions energy: -325.112 where: short stacking energy: -145.716 Base-Backbone interact. energy: -0.383 local terms energy: -147.000564 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -31.737 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -43.996 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: 2, replica: 8 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -464.481296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.481296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.543682 (E_RNA) where: Base-Base interactions energy: -321.441 where: short stacking energy: -138.412 Base-Backbone interact. energy: -0.179 local terms energy: -142.924193 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -41.730 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -464.904374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.904374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.283492 (E_RNA) where: Base-Base interactions energy: -329.330 where: short stacking energy: -139.576 Base-Backbone interact. energy: 0.870 local terms energy: -136.823331 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -34.438 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -442.052794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.052794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.309568 (E_RNA) where: Base-Base interactions energy: -296.574 where: short stacking energy: -143.718 Base-Backbone interact. energy: -0.082 local terms energy: -145.653899 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -43.428 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: 9 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -427.460135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.460135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.711755 (E_RNA) where: Base-Base interactions energy: -282.650 where: short stacking energy: -123.135 Base-Backbone interact. energy: -0.282 local terms energy: -146.779677 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -46.254 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -423.889467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.889467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.464005 (E_RNA) where: Base-Base interactions energy: -293.852 where: short stacking energy: -129.215 Base-Backbone interact. energy: -0.157 local terms energy: -131.455142 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -40.352 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: 7, replica: 3 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -398.294953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.294953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.503892 (E_RNA) where: Base-Base interactions energy: -272.815 where: short stacking energy: -115.633 Base-Backbone interact. energy: 1.037 local terms energy: -126.725929 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -31.681 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: 8, replica: 7 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -372.144857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.144857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.634868 (E_RNA) where: Base-Base interactions energy: -271.518 where: short stacking energy: -104.601 Base-Backbone interact. energy: 0.291 local terms energy: -101.407725 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -26.715 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -355.426530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.426530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.593595 (E_RNA) where: Base-Base interactions energy: -234.515 where: short stacking energy: -97.340 Base-Backbone interact. energy: -0.537 local terms energy: -120.541457 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -32.656 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: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -352.651223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.651223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.843181 (E_RNA) where: Base-Base interactions energy: -231.505 where: short stacking energy: -114.542 Base-Backbone interact. energy: -0.035 local terms energy: -121.302972 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -28.468 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: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -467.460374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.460374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.568813 (E_RNA) where: Base-Base interactions energy: -314.456 where: short stacking energy: -137.353 Base-Backbone interact. energy: -0.216 local terms energy: -152.896265 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -41.293 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: 76 Temperature: 0.950000 Total energy: -465.868178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.868178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.381575 (E_RNA) where: Base-Base interactions energy: -321.969 where: short stacking energy: -141.296 Base-Backbone interact. energy: -0.001 local terms energy: -144.411576 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -43.973 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -470.532722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.532722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.976520 (E_RNA) where: Base-Base interactions energy: -320.762 where: short stacking energy: -131.842 Base-Backbone interact. energy: -0.375 local terms energy: -149.839922 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -35.515 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: 1 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -437.317784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.317784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.576055 (E_RNA) where: Base-Base interactions energy: -294.913 where: short stacking energy: -135.924 Base-Backbone interact. energy: -0.002 local terms energy: -142.660992 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -42.377 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: 9 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -426.119135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.119135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.331830 (E_RNA) where: Base-Base interactions energy: -299.752 where: short stacking energy: -133.686 Base-Backbone interact. energy: -0.930 local terms energy: -125.649129 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -35.658 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -404.041638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.041638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.111771 (E_RNA) where: Base-Base interactions energy: -269.805 where: short stacking energy: -118.309 Base-Backbone interact. energy: -0.449 local terms energy: -133.857281 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -33.312 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: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -379.761033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.761033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.299686 (E_RNA) where: Base-Base interactions energy: -248.648 where: short stacking energy: -123.465 Base-Backbone interact. energy: -0.753 local terms energy: -130.899426 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -32.935 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -28.662 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: 8, replica: 7 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -370.579263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.579263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.755370 (E_RNA) where: Base-Base interactions energy: -250.777 where: short stacking energy: -120.906 Base-Backbone interact. energy: -1.418 local terms energy: -118.560496 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -30.945 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: 5 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -375.638021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.638021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.402648 (E_RNA) where: Base-Base interactions energy: -253.903 where: short stacking energy: -114.050 Base-Backbone interact. energy: -0.141 local terms energy: -122.358146 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -22.282 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -37.153 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: 10, replica: 2 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -341.591005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.591005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.359135 (E_RNA) where: Base-Base interactions energy: -220.384 where: short stacking energy: -100.863 Base-Backbone interact. energy: -0.279 local terms energy: -121.695527 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -30.088 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: 1, replica: 8 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -467.361492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.361492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.470100 (E_RNA) where: Base-Base interactions energy: -322.789 where: short stacking energy: -142.820 Base-Backbone interact. energy: -0.529 local terms energy: -144.151771 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -42.754 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: 10 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -466.881421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.881421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.137175 (E_RNA) where: Base-Base interactions energy: -327.793 where: short stacking energy: -144.381 Base-Backbone interact. energy: -0.315 local terms energy: -139.030064 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -46.245 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -465.872038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.872038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.004835 (E_RNA) where: Base-Base interactions energy: -326.684 where: short stacking energy: -135.787 Base-Backbone interact. energy: -0.401 local terms energy: -138.919703 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -40.036 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -441.194058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.194058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.394189 (E_RNA) where: Base-Base interactions energy: -301.694 where: short stacking energy: -137.048 Base-Backbone interact. energy: -0.251 local terms energy: -139.449772 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -43.282 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: 77 Temperature: 1.100000 Total energy: -430.119736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.119736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.369881 (E_RNA) where: Base-Base interactions energy: -292.938 where: short stacking energy: -132.346 Base-Backbone interact. energy: -0.545 local terms energy: -136.886081 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -39.839 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -409.337687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.337687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.589409 (E_RNA) where: Base-Base interactions energy: -289.851 where: short stacking energy: -140.053 Base-Backbone interact. energy: 0.163 local terms energy: -121.900892 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -19.873 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -35.044 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -362.283400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.283400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.620748 (E_RNA) where: Base-Base interactions energy: -242.464 where: short stacking energy: -105.140 Base-Backbone interact. energy: -0.872 local terms energy: -121.285106 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -23.517 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: 8, replica: 5 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -393.676178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.676178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.345501 (E_RNA) where: Base-Base interactions energy: -251.142 where: short stacking energy: -111.521 Base-Backbone interact. energy: -0.066 local terms energy: -143.137523 where: bonds (distance) C4'-P energy: -30.261 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -36.692 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: 9, replica: 7 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -362.045222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.045222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.510530 (E_RNA) where: Base-Base interactions energy: -254.000 where: short stacking energy: -109.010 Base-Backbone interact. energy: 0.303 local terms energy: -109.813750 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -34.647 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: 10, replica: 2 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -347.634486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.634486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.197302 (E_RNA) where: Base-Base interactions energy: -226.820 where: short stacking energy: -105.829 Base-Backbone interact. energy: -0.306 local terms energy: -121.071874 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -27.590 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -473.373569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.373569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.499499 (E_RNA) where: Base-Base interactions energy: -329.902 where: short stacking energy: -143.181 Base-Backbone interact. energy: -1.140 local terms energy: -142.457690 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -39.882 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: 78 Temperature: 0.950000 Total energy: -456.122537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.122537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.451856 (E_RNA) where: Base-Base interactions energy: -315.208 where: short stacking energy: -135.828 Base-Backbone interact. energy: -0.586 local terms energy: -140.657607 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -39.497 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: 3, replica: 6 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -456.757027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.757027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.849205 (E_RNA) where: Base-Base interactions energy: -317.099 where: short stacking energy: -134.670 Base-Backbone interact. energy: -0.215 local terms energy: -139.535010 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -39.095 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: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -448.867267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.867267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.884951 (E_RNA) where: Base-Base interactions energy: -304.237 where: short stacking energy: -144.494 Base-Backbone interact. energy: -0.280 local terms energy: -144.367896 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -45.511 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -415.712637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.712637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.892202 (E_RNA) where: Base-Base interactions energy: -282.861 where: short stacking energy: -129.644 Base-Backbone interact. energy: -0.535 local terms energy: -132.495924 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -36.553 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: 9 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -430.136411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.136411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.138902 (E_RNA) where: Base-Base interactions energy: -293.327 where: short stacking energy: -137.672 Base-Backbone interact. energy: -0.325 local terms energy: -136.487170 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -43.612 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -417.557350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.557350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.771552 (E_RNA) where: Base-Base interactions energy: -305.908 where: short stacking energy: -123.391 Base-Backbone interact. energy: -1.087 local terms energy: -111.776406 where: bonds (distance) C4'-P energy: -15.203 bonds (distance) P-C4' energy: -15.444 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -34.504 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: 8, replica: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -364.685222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.685222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.482667 (E_RNA) where: Base-Base interactions energy: -251.210 where: short stacking energy: -112.356 Base-Backbone interact. energy: 0.351 local terms energy: -114.623845 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -30.388 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: 7 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -366.004944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.004944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.309198 (E_RNA) where: Base-Base interactions energy: -252.075 where: short stacking energy: -126.138 Base-Backbone interact. energy: -0.467 local terms energy: -113.767842 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -34.443 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: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -348.693748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.693748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.760480 (E_RNA) where: Base-Base interactions energy: -235.609 where: short stacking energy: -96.699 Base-Backbone interact. energy: -1.189 local terms energy: -113.962801 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -21.862 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -29.528 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -480.871413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.871413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.016827 (E_RNA) where: Base-Base interactions energy: -339.203 where: short stacking energy: -148.339 Base-Backbone interact. energy: -0.523 local terms energy: -141.291187 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -43.430 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -455.859598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.859598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.073888 (E_RNA) where: Base-Base interactions energy: -310.082 where: short stacking energy: -136.177 Base-Backbone interact. energy: -0.094 local terms energy: -145.898090 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -41.583 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: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -459.957491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.957491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.039826 (E_RNA) where: Base-Base interactions energy: -322.259 where: short stacking energy: -136.501 Base-Backbone interact. energy: -0.098 local terms energy: -137.682451 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -37.208 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: 79 Temperature: 1.050000 Total energy: -442.340186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.340186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.469705 (E_RNA) where: Base-Base interactions energy: -311.046 where: short stacking energy: -136.552 Base-Backbone interact. energy: -0.022 local terms energy: -131.402330 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -40.071 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: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -440.335491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.335491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.406338 (E_RNA) where: Base-Base interactions energy: -302.968 where: short stacking energy: -149.605 Base-Backbone interact. energy: -0.457 local terms energy: -137.980371 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -43.462 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: 6, replica: 5 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -429.928109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.928109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.398241 (E_RNA) where: Base-Base interactions energy: -291.776 where: short stacking energy: -122.709 Base-Backbone interact. energy: 0.871 local terms energy: -139.493360 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -38.065 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -418.711716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.711716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.489712 (E_RNA) where: Base-Base interactions energy: -285.626 where: short stacking energy: -138.176 Base-Backbone interact. energy: -1.250 local terms energy: -132.612860 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -41.831 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: 7 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -364.557023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.557023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.688347 (E_RNA) where: Base-Base interactions energy: -235.877 where: short stacking energy: -106.989 Base-Backbone interact. energy: -0.053 local terms energy: -128.758739 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -32.940 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -349.847918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.847918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.024725 (E_RNA) where: Base-Base interactions energy: -230.737 where: short stacking energy: -101.556 Base-Backbone interact. energy: -0.127 local terms energy: -119.160833 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -25.732 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -355.573632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.573632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.471258 (E_RNA) where: Base-Base interactions energy: -234.858 where: short stacking energy: -111.205 Base-Backbone interact. energy: -0.405 local terms energy: -121.209048 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -37.518 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -478.792306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.792306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.870364 (E_RNA) where: Base-Base interactions energy: -333.304 where: short stacking energy: -144.658 Base-Backbone interact. energy: -0.142 local terms energy: -145.424356 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -41.573 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: 8 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -463.572424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.572424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.253373 (E_RNA) where: Base-Base interactions energy: -315.281 where: short stacking energy: -142.923 Base-Backbone interact. energy: -0.106 local terms energy: -149.866303 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -31.377 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -43.882 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: 3, replica: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -460.597586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.597586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.693481 (E_RNA) where: Base-Base interactions energy: -313.081 where: short stacking energy: -130.689 Base-Backbone interact. energy: 0.007 local terms energy: -147.619541 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -40.416 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: 1 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -437.261871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.261871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.399821 (E_RNA) where: Base-Base interactions energy: -309.992 where: short stacking energy: -133.430 Base-Backbone interact. energy: -0.047 local terms energy: -127.361576 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -40.806 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -431.133979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.133979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.438149 (E_RNA) where: Base-Base interactions energy: -307.024 where: short stacking energy: -121.478 Base-Backbone interact. energy: -0.206 local terms energy: -124.207746 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -38.027 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: 80 Temperature: 1.150000 Total energy: -443.373644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.373644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.889104 (E_RNA) where: Base-Base interactions energy: -317.354 where: short stacking energy: -139.065 Base-Backbone interact. energy: -0.449 local terms energy: -126.085808 where: bonds (distance) C4'-P energy: -14.465 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -38.752 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -384.920220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.920220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.839148 (E_RNA) where: Base-Base interactions energy: -266.178 where: short stacking energy: -122.074 Base-Backbone interact. energy: -0.605 local terms energy: -119.056812 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -34.213 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: 8, replica: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -402.071532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.071532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.977188 (E_RNA) where: Base-Base interactions energy: -265.364 where: short stacking energy: -117.008 Base-Backbone interact. energy: -0.955 local terms energy: -137.657848 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -38.261 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: 9, replica: 3 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -354.661611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.661611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.877598 (E_RNA) where: Base-Base interactions energy: -249.137 where: short stacking energy: -120.372 Base-Backbone interact. energy: -0.773 local terms energy: -104.967636 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -7.933 tors. eta vs tors. theta energy: -28.077 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: 10, replica: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -349.510224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.510224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.070622 (E_RNA) where: Base-Base interactions energy: -231.943 where: short stacking energy: -98.321 Base-Backbone interact. energy: -0.345 local terms energy: -117.781632 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -31.870 flat angles C4'-P-C4' energy: -19.358 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -27.965 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: 1, replica: 10 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -478.462914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.462914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.652676 (E_RNA) where: Base-Base interactions energy: -327.779 where: short stacking energy: -143.213 Base-Backbone interact. energy: 0.428 local terms energy: -151.302225 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -41.624 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: 8 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -461.147679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.147679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.277903 (E_RNA) where: Base-Base interactions energy: -314.867 where: short stacking energy: -146.170 Base-Backbone interact. energy: -0.012 local terms energy: -147.399719 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -44.084 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: 3, replica: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -454.997829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.997829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.186702 (E_RNA) where: Base-Base interactions energy: -310.199 where: short stacking energy: -144.772 Base-Backbone interact. energy: 1.257 local terms energy: -146.244851 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -42.513 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: 81 Temperature: 1.050000 Total energy: -449.491016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.491016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.791711 (E_RNA) where: Base-Base interactions energy: -309.520 where: short stacking energy: -127.433 Base-Backbone interact. energy: -1.247 local terms energy: -139.024015 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -39.755 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: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -430.048493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.048493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.353905 (E_RNA) where: Base-Base interactions energy: -296.808 where: short stacking energy: -135.255 Base-Backbone interact. energy: -0.815 local terms energy: -132.731489 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -37.302 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: 6, replica: 4 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -408.405619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.405619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.172891 (E_RNA) where: Base-Base interactions energy: -287.065 where: short stacking energy: -126.818 Base-Backbone interact. energy: -0.489 local terms energy: -122.618942 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -12.251 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -41.151 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: 7 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -372.341292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.341292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.961868 (E_RNA) where: Base-Base interactions energy: -256.844 where: short stacking energy: -112.668 Base-Backbone interact. energy: -0.850 local terms energy: -121.268140 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -30.254 Dist. restrs. and SS energy: 6.621 (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: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -369.709832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.709832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.811805 (E_RNA) where: Base-Base interactions energy: -244.938 where: short stacking energy: -100.925 Base-Backbone interact. energy: -0.342 local terms energy: -125.532253 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -24.645 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: 9, replica: 3 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -367.855758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.855758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.934773 (E_RNA) where: Base-Base interactions energy: -249.807 where: short stacking energy: -114.704 Base-Backbone interact. energy: -0.045 local terms energy: -119.082418 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -32.398 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: 10, replica: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -352.252583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.252583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.631578 (E_RNA) where: Base-Base interactions energy: -233.342 where: short stacking energy: -107.116 Base-Backbone interact. energy: -0.393 local terms energy: -118.896535 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -27.406 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -479.476803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.476803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.607816 (E_RNA) where: Base-Base interactions energy: -327.831 where: short stacking energy: -134.623 Base-Backbone interact. energy: -0.049 local terms energy: -151.728358 where: bonds (distance) C4'-P energy: -32.816 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -40.256 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: 8 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -464.654458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.654458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.709537 (E_RNA) where: Base-Base interactions energy: -314.290 where: short stacking energy: -139.788 Base-Backbone interact. energy: -0.309 local terms energy: -151.110582 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -42.292 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -445.479476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.479476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.511329 (E_RNA) where: Base-Base interactions energy: -297.334 where: short stacking energy: -128.169 Base-Backbone interact. energy: -0.828 local terms energy: -147.349825 where: bonds (distance) C4'-P energy: -32.191 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -44.188 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: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -425.767372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.767372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.827521 (E_RNA) where: Base-Base interactions energy: -286.298 where: short stacking energy: -126.876 Base-Backbone interact. energy: -0.031 local terms energy: -139.498286 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -36.731 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: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -439.741213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.741213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.938051 (E_RNA) where: Base-Base interactions energy: -296.243 where: short stacking energy: -134.401 Base-Backbone interact. energy: -0.040 local terms energy: -143.654965 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -42.126 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -432.785318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.785318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.818027 (E_RNA) where: Base-Base interactions energy: -296.359 where: short stacking energy: -121.522 Base-Backbone interact. energy: -0.201 local terms energy: -136.257201 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -40.901 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -387.029098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.029098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.195006 (E_RNA) where: Base-Base interactions energy: -249.089 where: short stacking energy: -124.189 Base-Backbone interact. energy: -0.009 local terms energy: -138.096791 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -35.096 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: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -372.583352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.583352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.838036 (E_RNA) where: Base-Base interactions energy: -256.160 where: short stacking energy: -113.890 Base-Backbone interact. energy: -0.031 local terms energy: -116.647555 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -31.315 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: 9, replica: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -356.287562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.287562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.956898 (E_RNA) where: Base-Base interactions energy: -235.513 where: short stacking energy: -107.255 Base-Backbone interact. energy: -0.173 local terms energy: -123.270222 where: bonds (distance) C4'-P energy: -29.971 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -21.543 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -28.279 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -340.109232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.109232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.612886 (E_RNA) where: Base-Base interactions energy: -231.876 where: short stacking energy: -110.071 Base-Backbone interact. energy: -0.098 local terms energy: -110.639001 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -31.108 Dist. restrs. and SS energy: 2.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -486.722949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.722949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.976948 (E_RNA) where: Base-Base interactions energy: -329.343 where: short stacking energy: -146.335 Base-Backbone interact. energy: -0.115 local terms energy: -157.519170 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -31.498 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -41.461 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: 8 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -469.477159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.477159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.599505 (E_RNA) where: Base-Base interactions energy: -322.684 where: short stacking energy: -141.584 Base-Backbone interact. energy: -0.225 local terms energy: -147.690635 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -46.845 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: 3, replica: 6 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -448.517203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.517203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.624162 (E_RNA) where: Base-Base interactions energy: -303.826 where: short stacking energy: -147.753 Base-Backbone interact. energy: -0.008 local terms energy: -144.790148 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -44.100 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: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -441.600832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.600832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.881830 (E_RNA) where: Base-Base interactions energy: -293.980 where: short stacking energy: -144.742 Base-Backbone interact. energy: -0.001 local terms energy: -147.900731 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -44.688 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: 5, replica: 5 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -427.821110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.821110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.248972 (E_RNA) where: Base-Base interactions energy: -294.623 where: short stacking energy: -131.509 Base-Backbone interact. energy: -0.042 local terms energy: -135.584466 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -44.230 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -426.223413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.223413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.603363 (E_RNA) where: Base-Base interactions energy: -294.801 where: short stacking energy: -123.080 Base-Backbone interact. energy: 0.069 local terms energy: -131.871355 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -38.040 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: 7, replica: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -387.778053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.778053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.012391 (E_RNA) where: Base-Base interactions energy: -258.511 where: short stacking energy: -118.470 Base-Backbone interact. energy: -0.172 local terms energy: -129.329951 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -32.085 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: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -363.604573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.604573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.820730 (E_RNA) where: Base-Base interactions energy: -256.660 where: short stacking energy: -114.932 Base-Backbone interact. energy: -0.708 local terms energy: -106.452055 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -25.586 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: 9 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -359.248356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.248356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.480130 (E_RNA) where: Base-Base interactions energy: -239.223 where: short stacking energy: -102.892 Base-Backbone interact. energy: -0.601 local terms energy: -120.655294 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -30.236 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -344.287900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.287900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.447082 (E_RNA) where: Base-Base interactions energy: -233.332 where: short stacking energy: -107.668 Base-Backbone interact. energy: 0.103 local terms energy: -111.218076 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -31.507 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: 1, replica: 8 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -482.548603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.548603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.202512 (E_RNA) where: Base-Base interactions energy: -328.617 where: short stacking energy: -150.685 Base-Backbone interact. energy: -0.402 local terms energy: -155.184065 where: bonds (distance) C4'-P energy: -32.120 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -46.184 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: 2, replica: 10 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -472.901173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.901173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.994867 (E_RNA) where: Base-Base interactions energy: -327.699 where: short stacking energy: -147.628 Base-Backbone interact. energy: -0.294 local terms energy: -145.002191 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -39.507 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: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -456.226669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.226669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.520164 (E_RNA) where: Base-Base interactions energy: -313.839 where: short stacking energy: -140.207 Base-Backbone interact. energy: -0.324 local terms energy: -142.358037 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -43.003 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: 4, replica: 6 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -436.127937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.127937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.321548 (E_RNA) where: Base-Base interactions energy: -302.970 where: short stacking energy: -144.962 Base-Backbone interact. energy: -0.431 local terms energy: -132.921025 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -43.367 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: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -422.056260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.056260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.139574 (E_RNA) where: Base-Base interactions energy: -288.612 where: short stacking energy: -121.635 Base-Backbone interact. energy: -0.060 local terms energy: -133.468151 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -32.795 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: 5 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -425.223783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.223783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.832060 (E_RNA) where: Base-Base interactions energy: -288.642 where: short stacking energy: -141.354 Base-Backbone interact. energy: -0.012 local terms energy: -137.177584 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -38.034 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -392.666588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.666588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.000262 (E_RNA) where: Base-Base interactions energy: -262.940 where: short stacking energy: -119.689 Base-Backbone interact. energy: -0.601 local terms energy: -129.459416 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -37.527 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: 8, replica: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -356.744010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.744010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.796933 (E_RNA) where: Base-Base interactions energy: -247.288 where: short stacking energy: -107.717 Base-Backbone interact. energy: 2.298 local terms energy: -113.806598 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -19.959 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -33.667 Dist. restrs. and SS energy: 2.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -382.681774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.681774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.201603 (E_RNA) where: Base-Base interactions energy: -275.207 where: short stacking energy: -127.330 Base-Backbone interact. energy: -0.492 local terms energy: -109.503009 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -9.625 tors. eta vs tors. theta energy: -35.067 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -352.106483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.106483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.430960 (E_RNA) where: Base-Base interactions energy: -236.825 where: short stacking energy: -106.394 Base-Backbone interact. energy: 1.878 local terms energy: -117.483406 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -20.249 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -27.702 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: 85 Temperature: 0.900000 Total energy: -471.097014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.097014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.478547 (E_RNA) where: Base-Base interactions energy: -311.119 where: short stacking energy: -135.308 Base-Backbone interact. energy: -0.002 local terms energy: -161.358181 where: bonds (distance) C4'-P energy: -29.632 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -47.793 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -465.183377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.183377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.449724 (E_RNA) where: Base-Base interactions energy: -320.616 where: short stacking energy: -147.795 Base-Backbone interact. energy: -0.053 local terms energy: -144.780660 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -41.540 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: 3, replica: 10 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -462.180864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.180864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.271709 (E_RNA) where: Base-Base interactions energy: -321.264 where: short stacking energy: -129.584 Base-Backbone interact. energy: -0.404 local terms energy: -140.603969 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -40.487 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: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -437.926008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.926008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.423967 (E_RNA) where: Base-Base interactions energy: -297.373 where: short stacking energy: -133.482 Base-Backbone interact. energy: -0.231 local terms energy: -141.819328 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -40.430 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -424.258962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.258962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.453381 (E_RNA) where: Base-Base interactions energy: -279.598 where: short stacking energy: -136.956 Base-Backbone interact. energy: -0.368 local terms energy: -145.487615 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -39.277 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: 5 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -416.183002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.183002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.781423 (E_RNA) where: Base-Base interactions energy: -276.096 where: short stacking energy: -138.796 Base-Backbone interact. energy: -0.460 local terms energy: -140.225822 where: bonds (distance) C4'-P energy: -30.422 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -37.779 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: 85 Temperature: 1.200000 Total energy: -391.742335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.742335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.652490 (E_RNA) where: Base-Base interactions energy: -258.378 where: short stacking energy: -117.431 Base-Backbone interact. energy: -0.119 local terms energy: -134.154772 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -31.635 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -357.889860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.889860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.353205 (E_RNA) where: Base-Base interactions energy: -245.461 where: short stacking energy: -113.684 Base-Backbone interact. energy: -0.056 local terms energy: -113.835841 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -37.743 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: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -351.602932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.602932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.995415 (E_RNA) where: Base-Base interactions energy: -235.569 where: short stacking energy: -112.289 Base-Backbone interact. energy: 0.203 local terms energy: -116.628947 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -19.148 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -27.588 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: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -349.949154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.949154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.324143 (E_RNA) where: Base-Base interactions energy: -236.117 where: short stacking energy: -106.114 Base-Backbone interact. energy: -0.716 local terms energy: -113.490917 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -30.549 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: 86 Temperature: 0.900000 Total energy: -472.666664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.666664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.683772 (E_RNA) where: Base-Base interactions energy: -323.956 where: short stacking energy: -149.853 Base-Backbone interact. energy: -0.176 local terms energy: -148.551788 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -40.524 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -471.129333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.129333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.499566 (E_RNA) where: Base-Base interactions energy: -317.008 where: short stacking energy: -142.717 Base-Backbone interact. energy: -0.090 local terms energy: -155.401107 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -44.287 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -468.984638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.984638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.112427 (E_RNA) where: Base-Base interactions energy: -329.021 where: short stacking energy: -145.237 Base-Backbone interact. energy: -0.115 local terms energy: -139.976357 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -42.711 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: 4, replica: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -440.284492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.284492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.670722 (E_RNA) where: Base-Base interactions energy: -291.973 where: short stacking energy: -137.584 Base-Backbone interact. energy: -0.224 local terms energy: -148.474291 where: bonds (distance) C4'-P energy: -29.342 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -42.429 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: 5, replica: 5 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -445.283017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.283017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.822734 (E_RNA) where: Base-Base interactions energy: -296.537 where: short stacking energy: -143.454 Base-Backbone interact. energy: -0.111 local terms energy: -149.174913 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -45.408 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: 6, replica: 6 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -421.681316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.681316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.348854 (E_RNA) where: Base-Base interactions energy: -288.674 where: short stacking energy: -128.341 Base-Backbone interact. energy: -0.355 local terms energy: -133.320133 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -38.188 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: 7, replica: 9 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -368.289097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.289097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.484583 (E_RNA) where: Base-Base interactions energy: -244.961 where: short stacking energy: -104.431 Base-Backbone interact. energy: -0.481 local terms energy: -123.042953 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -29.875 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: 7 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -371.635743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.635743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.948857 (E_RNA) where: Base-Base interactions energy: -252.869 where: short stacking energy: -121.628 Base-Backbone interact. energy: -0.247 local terms energy: -118.833110 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -34.718 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: 3 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -389.018127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.018127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.310376 (E_RNA) where: Base-Base interactions energy: -263.483 where: short stacking energy: -118.508 Base-Backbone interact. energy: -0.414 local terms energy: -126.413666 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -37.956 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -329.452752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.452752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.574417 (E_RNA) where: Base-Base interactions energy: -224.731 where: short stacking energy: -100.167 Base-Backbone interact. energy: -0.911 local terms energy: -103.932548 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -19.465 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -27.058 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -464.777226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.777226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.870081 (E_RNA) where: Base-Base interactions energy: -325.056 where: short stacking energy: -144.042 Base-Backbone interact. energy: -0.038 local terms energy: -139.775993 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -40.880 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: 10 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -467.781078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.781078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.803108 (E_RNA) where: Base-Base interactions energy: -327.533 where: short stacking energy: -138.340 Base-Backbone interact. energy: -0.248 local terms energy: -140.021971 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -39.326 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -462.874298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.874298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.448835 (E_RNA) where: Base-Base interactions energy: -307.805 where: short stacking energy: -137.041 Base-Backbone interact. energy: -0.123 local terms energy: -156.521661 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -45.051 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: 4, replica: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -443.255775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.255775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.697661 (E_RNA) where: Base-Base interactions energy: -299.930 where: short stacking energy: -141.133 Base-Backbone interact. energy: -0.010 local terms energy: -143.757473 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -41.891 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: 1 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -432.086686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.086686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.348033 (E_RNA) where: Base-Base interactions energy: -304.552 where: short stacking energy: -138.142 Base-Backbone interact. energy: -0.279 local terms energy: -127.516565 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -44.290 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: 6 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -428.690558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.690558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.908324 (E_RNA) where: Base-Base interactions energy: -290.305 where: short stacking energy: -127.925 Base-Backbone interact. energy: -1.282 local terms energy: -137.320640 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -34.646 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: 9 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -384.608342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.608342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.629082 (E_RNA) where: Base-Base interactions energy: -254.952 where: short stacking energy: -120.835 Base-Backbone interact. energy: 0.303 local terms energy: -131.980183 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -37.356 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -357.905182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.905182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.346524 (E_RNA) where: Base-Base interactions energy: -247.602 where: short stacking energy: -115.009 Base-Backbone interact. energy: -1.936 local terms energy: -108.807916 where: bonds (distance) C4'-P energy: -13.984 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -21.188 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -33.817 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: 7 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -356.679066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.679066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.078529 (E_RNA) where: Base-Base interactions energy: -242.360 where: short stacking energy: -110.730 Base-Backbone interact. energy: -0.010 local terms energy: -114.709013 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -16.659 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -31.173 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: 87 Temperature: 1.350000 Total energy: -355.495358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.495358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.831136 (E_RNA) where: Base-Base interactions energy: -239.275 where: short stacking energy: -103.654 Base-Backbone interact. energy: 0.040 local terms energy: -117.596013 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -31.711 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: 1, replica: 10 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -480.751305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.751305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.809012 (E_RNA) where: Base-Base interactions energy: -335.391 where: short stacking energy: -144.192 Base-Backbone interact. energy: -0.597 local terms energy: -144.821049 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -39.467 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -467.003482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.003482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.469747 (E_RNA) where: Base-Base interactions energy: -327.702 where: short stacking energy: -144.041 Base-Backbone interact. energy: -0.113 local terms energy: -139.654807 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -40.891 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: 3, replica: 8 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -454.606265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.606265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.119781 (E_RNA) where: Base-Base interactions energy: -307.247 where: short stacking energy: -146.394 Base-Backbone interact. energy: -0.137 local terms energy: -149.735391 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -42.793 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -452.112340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.112340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.412323 (E_RNA) where: Base-Base interactions energy: -306.603 where: short stacking energy: -146.296 Base-Backbone interact. energy: -0.197 local terms energy: -145.612171 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -41.920 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -417.608765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.608765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.756129 (E_RNA) where: Base-Base interactions energy: -289.908 where: short stacking energy: -125.003 Base-Backbone interact. energy: -0.014 local terms energy: -129.833810 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -41.559 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -421.090958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.090958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.120937 (E_RNA) where: Base-Base interactions energy: -283.914 where: short stacking energy: -132.397 Base-Backbone interact. energy: -0.365 local terms energy: -138.841979 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -37.498 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: 7, replica: 9 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -373.189992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.189992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.490694 (E_RNA) where: Base-Base interactions energy: -257.106 where: short stacking energy: -112.071 Base-Backbone interact. energy: -0.415 local terms energy: -116.970106 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -29.495 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: 3 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -382.719454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.719454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.486451 (E_RNA) where: Base-Base interactions energy: -266.585 where: short stacking energy: -119.365 Base-Backbone interact. energy: -0.760 local terms energy: -117.141056 where: bonds (distance) C4'-P energy: -13.867 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -36.759 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: 9, replica: 7 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -358.325627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.325627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.498716 (E_RNA) where: Base-Base interactions energy: -244.976 where: short stacking energy: -118.198 Base-Backbone interact. energy: -0.209 local terms energy: -113.314151 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -29.974 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -355.728497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.728497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.759803 (E_RNA) where: Base-Base interactions energy: -244.220 where: short stacking energy: -101.000 Base-Backbone interact. energy: 0.717 local terms energy: -113.256107 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -31.592 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: 1, replica: 10 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -473.229320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.229320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.497377 (E_RNA) where: Base-Base interactions energy: -323.636 where: short stacking energy: -137.375 Base-Backbone interact. energy: -0.045 local terms energy: -149.817332 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -39.342 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: 2, replica: 4 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -460.888723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.888723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.021149 (E_RNA) where: Base-Base interactions energy: -322.929 where: short stacking energy: -146.995 Base-Backbone interact. energy: -0.027 local terms energy: -138.065298 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -36.419 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: 8 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -457.099852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.099852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.111366 (E_RNA) where: Base-Base interactions energy: -311.201 where: short stacking energy: -139.845 Base-Backbone interact. energy: -0.098 local terms energy: -146.811908 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -44.659 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -449.016291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.016291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.206137 (E_RNA) where: Base-Base interactions energy: -300.240 where: short stacking energy: -139.943 Base-Backbone interact. energy: -0.626 local terms energy: -148.340281 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -46.411 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -425.989408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.989408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.391903 (E_RNA) where: Base-Base interactions energy: -285.707 where: short stacking energy: -138.846 Base-Backbone interact. energy: -0.697 local terms energy: -139.988522 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -44.949 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: 6, replica: 1 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -429.745937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.745937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.710239 (E_RNA) where: Base-Base interactions energy: -296.171 where: short stacking energy: -134.689 Base-Backbone interact. energy: 0.087 local terms energy: -135.625765 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -44.735 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: 7, replica: 9 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -410.174472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.174472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.580479 (E_RNA) where: Base-Base interactions energy: -285.322 where: short stacking energy: -114.973 Base-Backbone interact. energy: -0.561 local terms energy: -124.697317 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -39.523 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -386.902738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.902738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.607181 (E_RNA) where: Base-Base interactions energy: -266.208 where: short stacking energy: -127.540 Base-Backbone interact. energy: -0.084 local terms energy: -122.315550 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -14.279 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -42.041 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: 9, replica: 7 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -353.167209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.167209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.594660 (E_RNA) where: Base-Base interactions energy: -235.427 where: short stacking energy: -106.546 Base-Backbone interact. energy: -1.126 local terms energy: -117.042318 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -27.647 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: 2 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -360.787487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.787487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.012814 (E_RNA) where: Base-Base interactions energy: -235.592 where: short stacking energy: -114.907 Base-Backbone interact. energy: -0.135 local terms energy: -125.286140 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -34.065 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: 10 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -486.425738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.425738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.590406 (E_RNA) where: Base-Base interactions energy: -334.210 where: short stacking energy: -147.816 Base-Backbone interact. energy: -0.737 local terms energy: -151.643560 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -32.225 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -42.965 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: -458.828965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.828965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.224959 (E_RNA) where: Base-Base interactions energy: -316.031 where: short stacking energy: -145.241 Base-Backbone interact. energy: 0.386 local terms energy: -143.579776 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -43.953 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -447.158100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.158100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.245645 (E_RNA) where: Base-Base interactions energy: -301.912 where: short stacking energy: -146.206 Base-Backbone interact. energy: -0.008 local terms energy: -145.325095 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -46.210 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: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -451.734725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.734725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.799793 (E_RNA) where: Base-Base interactions energy: -311.067 where: short stacking energy: -141.822 Base-Backbone interact. energy: -0.664 local terms energy: -140.068764 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -43.714 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: 6 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -440.305851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.305851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.809060 (E_RNA) where: Base-Base interactions energy: -303.516 where: short stacking energy: -133.875 Base-Backbone interact. energy: -0.575 local terms energy: -136.717131 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -39.071 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: 1 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -406.823486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.823486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.739725 (E_RNA) where: Base-Base interactions energy: -281.299 where: short stacking energy: -125.674 Base-Backbone interact. energy: 0.471 local terms energy: -127.911449 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -40.479 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -391.317225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.317225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.603230 (E_RNA) where: Base-Base interactions energy: -251.139 where: short stacking energy: -132.679 Base-Backbone interact. energy: -0.001 local terms energy: -140.463232 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -38.775 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: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -400.395884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.395884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.490927 (E_RNA) where: Base-Base interactions energy: -275.472 where: short stacking energy: -128.631 Base-Backbone interact. energy: -0.004 local terms energy: -126.015047 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -38.668 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -372.233877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.233877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.478577 (E_RNA) where: Base-Base interactions energy: -249.298 where: short stacking energy: -117.297 Base-Backbone interact. energy: -0.073 local terms energy: -123.107797 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -16.654 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -32.088 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -336.251411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.251411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.407888 (E_RNA) where: Base-Base interactions energy: -241.861 where: short stacking energy: -105.395 Base-Backbone interact. energy: -0.855 local terms energy: -94.692393 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -19.815 flat angles P-C4'-P energy: -7.140 tors. eta vs tors. theta energy: -25.405 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -477.999798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.999798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.472960 (E_RNA) where: Base-Base interactions energy: -329.274 where: short stacking energy: -139.363 Base-Backbone interact. energy: -0.087 local terms energy: -149.111729 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -36.555 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -458.279100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.279100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.396539 (E_RNA) where: Base-Base interactions energy: -312.953 where: short stacking energy: -146.752 Base-Backbone interact. energy: -0.095 local terms energy: -146.348497 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -45.067 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: 3, replica: 4 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -449.369549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.369549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.642154 (E_RNA) where: Base-Base interactions energy: -303.775 where: short stacking energy: -135.304 Base-Backbone interact. energy: -0.110 local terms energy: -145.757224 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -39.954 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: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -443.005855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.005855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.390908 (E_RNA) where: Base-Base interactions energy: -305.664 where: short stacking energy: -139.596 Base-Backbone interact. energy: -0.247 local terms energy: -137.480424 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -41.926 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: 5, replica: 6 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -430.780834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.780834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.705066 (E_RNA) where: Base-Base interactions energy: -287.297 where: short stacking energy: -135.312 Base-Backbone interact. energy: -0.518 local terms energy: -146.889586 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -43.047 Dist. restrs. and SS energy: 3.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -398.997566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.997566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.658729 (E_RNA) where: Base-Base interactions energy: -264.900 where: short stacking energy: -129.966 Base-Backbone interact. energy: -1.086 local terms energy: -133.672746 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -36.055 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -404.168852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.168852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.803756 (E_RNA) where: Base-Base interactions energy: -275.142 where: short stacking energy: -124.992 Base-Backbone interact. energy: -0.122 local terms energy: -129.539249 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -36.733 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: 8, replica: 7 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -395.617688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.617688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.781106 (E_RNA) where: Base-Base interactions energy: -263.471 where: short stacking energy: -124.904 Base-Backbone interact. energy: -0.010 local terms energy: -132.300644 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -37.017 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: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -362.348599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.348599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.584991 (E_RNA) where: Base-Base interactions energy: -243.676 where: short stacking energy: -107.215 Base-Backbone interact. energy: -0.278 local terms energy: -120.630951 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -34.175 Dist. restrs. and SS energy: 2.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -369.077769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.077769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.924263 (E_RNA) where: Base-Base interactions energy: -247.422 where: short stacking energy: -106.434 Base-Backbone interact. energy: -1.120 local terms energy: -121.381449 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -33.668 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: 1, replica: 10 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -479.480739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.480739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.560294 (E_RNA) where: Base-Base interactions energy: -334.039 where: short stacking energy: -148.285 Base-Backbone interact. energy: -0.203 local terms energy: -145.318331 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -40.897 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: 8 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -457.439839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.439839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.600691 (E_RNA) where: Base-Base interactions energy: -307.433 where: short stacking energy: -148.690 Base-Backbone interact. energy: -0.066 local terms energy: -150.101554 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -43.633 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: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -452.525795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.525795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.692497 (E_RNA) where: Base-Base interactions energy: -305.777 where: short stacking energy: -147.691 Base-Backbone interact. energy: -0.283 local terms energy: -146.632835 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -46.175 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: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -452.433728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.433728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.692715 (E_RNA) where: Base-Base interactions energy: -307.044 where: short stacking energy: -137.596 Base-Backbone interact. energy: -0.831 local terms energy: -144.818157 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -43.150 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -433.584589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.584589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.699058 (E_RNA) where: Base-Base interactions energy: -298.605 where: short stacking energy: -134.567 Base-Backbone interact. energy: -0.127 local terms energy: -134.967150 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -40.427 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -408.967134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.967134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.130773 (E_RNA) where: Base-Base interactions energy: -282.466 where: short stacking energy: -138.696 Base-Backbone interact. energy: -0.604 local terms energy: -126.060494 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -36.780 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: 7, replica: 1 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -388.306396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.306396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.822851 (E_RNA) where: Base-Base interactions energy: -253.722 where: short stacking energy: -122.389 Base-Backbone interact. energy: 0.428 local terms energy: -135.528875 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -40.129 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: 7 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -376.411846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.411846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.596326 (E_RNA) where: Base-Base interactions energy: -260.557 where: short stacking energy: -106.158 Base-Backbone interact. energy: 1.264 local terms energy: -120.302786 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -34.843 Dist. restrs. and SS energy: 3.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -389.398214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.398214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.937268 (E_RNA) where: Base-Base interactions energy: -266.754 where: short stacking energy: -126.765 Base-Backbone interact. energy: -0.625 local terms energy: -122.558019 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -34.402 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: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -350.915228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.915228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.052884 (E_RNA) where: Base-Base interactions energy: -232.295 where: short stacking energy: -110.247 Base-Backbone interact. energy: -0.060 local terms energy: -118.697610 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -27.893 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -482.075737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.075737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.296128 (E_RNA) where: Base-Base interactions energy: -328.768 where: short stacking energy: -145.530 Base-Backbone interact. energy: -0.170 local terms energy: -153.358528 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -41.981 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: 4 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -469.729120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.729120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.628920 (E_RNA) where: Base-Base interactions energy: -314.888 where: short stacking energy: -147.288 Base-Backbone interact. energy: -0.230 local terms energy: -155.510774 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -447.563935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.563935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.901177 (E_RNA) where: Base-Base interactions energy: -305.291 where: short stacking energy: -149.648 Base-Backbone interact. energy: -0.151 local terms energy: -142.458634 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -46.078 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -446.193276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.193276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.274619 (E_RNA) where: Base-Base interactions energy: -303.194 where: short stacking energy: -122.538 Base-Backbone interact. energy: -0.285 local terms energy: -142.795583 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -42.048 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: 5, replica: 5 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -441.373331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.373331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.634046 (E_RNA) where: Base-Base interactions energy: -306.607 where: short stacking energy: -125.309 Base-Backbone interact. energy: -0.106 local terms energy: -136.920855 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -38.736 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: 6, replica: 3 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -424.345098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.345098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.446308 (E_RNA) where: Base-Base interactions energy: -290.534 where: short stacking energy: -126.816 Base-Backbone interact. energy: -0.105 local terms energy: -135.806633 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -40.622 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: 7, replica: 1 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -392.984495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.984495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.822856 (E_RNA) where: Base-Base interactions energy: -267.723 where: short stacking energy: -113.459 Base-Backbone interact. energy: 0.029 local terms energy: -126.128651 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -33.690 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -364.904093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.904093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.139616 (E_RNA) where: Base-Base interactions energy: -253.856 where: short stacking energy: -108.523 Base-Backbone interact. energy: -0.273 local terms energy: -111.009786 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -22.759 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -28.324 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: 7 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -375.234059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.234059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.899274 (E_RNA) where: Base-Base interactions energy: -263.458 where: short stacking energy: -112.170 Base-Backbone interact. energy: 2.686 local terms energy: -115.127630 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -29.677 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: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -349.625814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.625814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.776145 (E_RNA) where: Base-Base interactions energy: -235.786 where: short stacking energy: -106.065 Base-Backbone interact. energy: 1.627 local terms energy: -115.617797 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -26.116 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: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -472.054046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.054046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.236537 (E_RNA) where: Base-Base interactions energy: -319.486 where: short stacking energy: -140.194 Base-Backbone interact. energy: -0.087 local terms energy: -153.663453 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -46.469 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: 2, replica: 10 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -468.032444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.032444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.428811 (E_RNA) where: Base-Base interactions energy: -333.388 where: short stacking energy: -144.957 Base-Backbone interact. energy: 1.122 local terms energy: -136.162459 where: bonds (distance) C4'-P energy: -29.955 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -40.268 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -451.344020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.344020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.814390 (E_RNA) where: Base-Base interactions energy: -304.101 where: short stacking energy: -140.459 Base-Backbone interact. energy: -0.010 local terms energy: -149.703639 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -42.760 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -442.894629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.894629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.016015 (E_RNA) where: Base-Base interactions energy: -302.815 where: short stacking energy: -137.463 Base-Backbone interact. energy: 0.093 local terms energy: -140.293484 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -40.362 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: 5 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -434.941016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.941016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.515271 (E_RNA) where: Base-Base interactions energy: -294.237 where: short stacking energy: -137.202 Base-Backbone interact. energy: -0.096 local terms energy: -141.182084 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -41.008 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -403.140009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.140009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.305431 (E_RNA) where: Base-Base interactions energy: -278.199 where: short stacking energy: -128.681 Base-Backbone interact. energy: -0.168 local terms energy: -124.937639 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -40.460 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -378.887023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.887023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.345468 (E_RNA) where: Base-Base interactions energy: -276.189 where: short stacking energy: -112.808 Base-Backbone interact. energy: -0.345 local terms energy: -102.811928 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -14.441 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -31.876 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: 8, replica: 1 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -379.582203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.582203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.564607 (E_RNA) where: Base-Base interactions energy: -253.144 where: short stacking energy: -99.888 Base-Backbone interact. energy: -0.792 local terms energy: -126.628714 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -28.560 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -357.479087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.479087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.715928 (E_RNA) where: Base-Base interactions energy: -232.451 where: short stacking energy: -103.662 Base-Backbone interact. energy: -0.203 local terms energy: -125.061801 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -30.476 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: 10, replica: 7 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -366.246779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.246779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.424005 (E_RNA) where: Base-Base interactions energy: -252.172 where: short stacking energy: -113.273 Base-Backbone interact. energy: 0.156 local terms energy: -114.407456 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -29.272 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: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -477.376113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.376113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.921456 (E_RNA) where: Base-Base interactions energy: -325.544 where: short stacking energy: -152.002 Base-Backbone interact. energy: -0.050 local terms energy: -152.327479 where: bonds (distance) C4'-P energy: -30.816 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -45.595 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: 2, replica: 10 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -481.255835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.255835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.345447 (E_RNA) where: Base-Base interactions energy: -325.653 where: short stacking energy: -147.729 Base-Backbone interact. energy: 0.628 local terms energy: -156.320584 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -31.535 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -40.229 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: 6 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -457.989173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.989173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.103187 (E_RNA) where: Base-Base interactions energy: -311.211 where: short stacking energy: -142.295 Base-Backbone interact. energy: -0.420 local terms energy: -147.471657 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -46.370 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -448.408903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.408903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.787924 (E_RNA) where: Base-Base interactions energy: -305.353 where: short stacking energy: -151.956 Base-Backbone interact. energy: -0.009 local terms energy: -143.425609 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -42.867 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -438.934953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.934953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.327154 (E_RNA) where: Base-Base interactions energy: -295.447 where: short stacking energy: -134.275 Base-Backbone interact. energy: 0.064 local terms energy: -143.944982 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -42.444 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -399.715522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.715522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.776690 (E_RNA) where: Base-Base interactions energy: -271.154 where: short stacking energy: -124.402 Base-Backbone interact. energy: -1.406 local terms energy: -127.216917 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -34.338 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: 2 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -371.221139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.221139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.466502 (E_RNA) where: Base-Base interactions energy: -247.234 where: short stacking energy: -114.182 Base-Backbone interact. energy: -1.065 local terms energy: -123.168287 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -30.019 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: 8, replica: 1 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -401.877854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.877854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.162310 (E_RNA) where: Base-Base interactions energy: -286.629 where: short stacking energy: -128.473 Base-Backbone interact. energy: -0.273 local terms energy: -115.260488 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -36.079 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: 9 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -351.457103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.457103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.941178 (E_RNA) where: Base-Base interactions energy: -238.376 where: short stacking energy: -115.414 Base-Backbone interact. energy: -0.200 local terms energy: -113.364853 where: bonds (distance) C4'-P energy: -13.568 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -29.895 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -346.571146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.571146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.176772 (E_RNA) where: Base-Base interactions energy: -228.811 where: short stacking energy: -104.663 Base-Backbone interact. energy: -0.855 local terms energy: -117.511176 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -16.247 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -33.194 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: 1, replica: 10 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -478.238723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.238723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.308887 (E_RNA) where: Base-Base interactions energy: -332.963 where: short stacking energy: -151.246 Base-Backbone interact. energy: -0.490 local terms energy: -144.856679 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -41.272 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -455.990719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.990719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.234594 (E_RNA) where: Base-Base interactions energy: -307.363 where: short stacking energy: -155.468 Base-Backbone interact. energy: 0.244 local terms energy: -149.115642 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -45.597 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: 8 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -448.196899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.196899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.332080 (E_RNA) where: Base-Base interactions energy: -301.450 where: short stacking energy: -144.387 Base-Backbone interact. energy: -1.003 local terms energy: -145.879558 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -45.888 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: 6 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -464.427006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.427006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.162497 (E_RNA) where: Base-Base interactions energy: -312.384 where: short stacking energy: -153.859 Base-Backbone interact. energy: -1.375 local terms energy: -152.403350 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -47.002 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: 5, replica: 3 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -409.299482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.299482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.697580 (E_RNA) where: Base-Base interactions energy: -281.045 where: short stacking energy: -130.467 Base-Backbone interact. energy: -0.038 local terms energy: -130.614186 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -40.993 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -436.802485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.802485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.008813 (E_RNA) where: Base-Base interactions energy: -291.946 where: short stacking energy: -136.737 Base-Backbone interact. energy: -1.125 local terms energy: -143.937533 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -23.950 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -43.496 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: 1 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -387.909845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.909845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.116106 (E_RNA) where: Base-Base interactions energy: -256.159 where: short stacking energy: -119.675 Base-Backbone interact. energy: -0.783 local terms energy: -131.174482 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -34.297 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -375.003855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.003855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.949712 (E_RNA) where: Base-Base interactions energy: -245.226 where: short stacking energy: -117.966 Base-Backbone interact. energy: -0.275 local terms energy: -130.448484 where: bonds (distance) C4'-P energy: -29.102 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -23.502 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -34.915 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: 9, replica: 7 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -364.303665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.303665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.871125 (E_RNA) where: Base-Base interactions energy: -245.642 where: short stacking energy: -108.757 Base-Backbone interact. energy: -0.391 local terms energy: -118.838035 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -28.911 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -343.907115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.907115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.257303 (E_RNA) where: Base-Base interactions energy: -222.092 where: short stacking energy: -101.347 Base-Backbone interact. energy: -0.005 local terms energy: -122.160368 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -30.487 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: 97 Temperature: 0.900000 Total energy: -484.316176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.316176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.337894 (E_RNA) where: Base-Base interactions energy: -335.251 where: short stacking energy: -142.737 Base-Backbone interact. energy: -0.663 local terms energy: -148.423996 where: bonds (distance) C4'-P energy: -30.088 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -42.169 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -460.494947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.494947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.629405 (E_RNA) where: Base-Base interactions energy: -308.639 where: short stacking energy: -153.445 Base-Backbone interact. energy: -0.289 local terms energy: -151.701935 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -47.219 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: 8 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -454.484850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.484850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.600115 (E_RNA) where: Base-Base interactions energy: -304.101 where: short stacking energy: -133.568 Base-Backbone interact. energy: -0.042 local terms energy: -150.456940 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -43.486 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: 4, replica: 6 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -447.361357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.361357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.338569 (E_RNA) where: Base-Base interactions energy: -300.302 where: short stacking energy: -125.900 Base-Backbone interact. energy: -0.243 local terms energy: -147.794029 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -41.788 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -393.270244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.270244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.386180 (E_RNA) where: Base-Base interactions energy: -255.943 where: short stacking energy: -128.045 Base-Backbone interact. energy: -0.095 local terms energy: -137.348547 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -35.319 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: 1 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -387.745345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.745345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.707934 (E_RNA) where: Base-Base interactions energy: -266.479 where: short stacking energy: -116.106 Base-Backbone interact. energy: -0.089 local terms energy: -122.140385 where: bonds (distance) C4'-P energy: -15.202 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -34.355 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: 7, replica: 5 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -400.725261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.725261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.949620 (E_RNA) where: Base-Base interactions energy: -271.344 where: short stacking energy: -118.287 Base-Backbone interact. energy: 0.206 local terms energy: -129.811940 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -38.096 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -385.418846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.418846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.323187 (E_RNA) where: Base-Base interactions energy: -257.359 where: short stacking energy: -125.594 Base-Backbone interact. energy: -0.169 local terms energy: -129.794909 where: bonds (distance) C4'-P energy: -15.754 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -38.126 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -346.728873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.728873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.289608 (E_RNA) where: Base-Base interactions energy: -228.424 where: short stacking energy: -100.449 Base-Backbone interact. energy: 0.076 local terms energy: -119.941248 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -28.080 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -367.942456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.942456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.074188 (E_RNA) where: Base-Base interactions energy: -256.862 where: short stacking energy: -118.958 Base-Backbone interact. energy: -0.165 local terms energy: -111.047229 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -13.299 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -29.179 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: 1, replica: 10 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -479.276855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.276855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.965396 (E_RNA) where: Base-Base interactions energy: -323.975 where: short stacking energy: -141.290 Base-Backbone interact. energy: -0.062 local terms energy: -155.928598 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -41.834 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: 2, replica: 4 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -457.675192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.675192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.655648 (E_RNA) where: Base-Base interactions energy: -316.884 where: short stacking energy: -149.070 Base-Backbone interact. energy: -0.490 local terms energy: -143.281631 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -45.397 Dist. restrs. and SS energy: 2.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -451.845629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.845629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.134592 (E_RNA) where: Base-Base interactions energy: -309.017 where: short stacking energy: -141.368 Base-Backbone interact. energy: -0.660 local terms energy: -142.457513 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -39.690 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -449.844645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.844645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.080893 (E_RNA) where: Base-Base interactions energy: -310.670 where: short stacking energy: -153.972 Base-Backbone interact. energy: -0.003 local terms energy: -139.408552 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -44.240 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: 1 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -400.188022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.188022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.532839 (E_RNA) where: Base-Base interactions energy: -267.026 where: short stacking energy: -116.856 Base-Backbone interact. energy: -0.632 local terms energy: -132.874641 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -32.016 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: 3 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -376.111124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.111124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.013351 (E_RNA) where: Base-Base interactions energy: -263.090 where: short stacking energy: -121.730 Base-Backbone interact. energy: -0.008 local terms energy: -114.915092 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -14.403 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -31.597 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: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -390.739395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.739395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.769992 (E_RNA) where: Base-Base interactions energy: -257.675 where: short stacking energy: -115.725 Base-Backbone interact. energy: -0.199 local terms energy: -132.896857 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -33.363 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -371.457184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.457184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.032518 (E_RNA) where: Base-Base interactions energy: -244.769 where: short stacking energy: -113.442 Base-Backbone interact. energy: -0.676 local terms energy: -127.587256 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -34.423 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -364.018331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.018331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.983698 (E_RNA) where: Base-Base interactions energy: -249.980 where: short stacking energy: -105.808 Base-Backbone interact. energy: -0.713 local terms energy: -114.290557 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -28.856 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: 10, replica: 2 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -338.549978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.549978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.021442 (E_RNA) where: Base-Base interactions energy: -220.052 where: short stacking energy: -99.094 Base-Backbone interact. energy: 0.256 local terms energy: -119.226102 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -26.101 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: 1, replica: 10 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -483.511020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.511020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.673032 (E_RNA) where: Base-Base interactions energy: -334.513 where: short stacking energy: -148.355 Base-Backbone interact. energy: -0.084 local terms energy: -149.076214 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -41.479 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: 6 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -452.517850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.517850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.774158 (E_RNA) where: Base-Base interactions energy: -307.791 where: short stacking energy: -132.567 Base-Backbone interact. energy: 0.006 local terms energy: -144.989264 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -42.381 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -457.299695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.299695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.410800 (E_RNA) where: Base-Base interactions energy: -315.408 where: short stacking energy: -144.579 Base-Backbone interact. energy: -0.323 local terms energy: -142.679406 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -45.052 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: 4, replica: 8 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -439.884915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.884915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.105477 (E_RNA) where: Base-Base interactions energy: -299.879 where: short stacking energy: -142.084 Base-Backbone interact. energy: -1.082 local terms energy: -139.145335 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -43.456 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: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -401.851298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.851298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.184475 (E_RNA) where: Base-Base interactions energy: -272.347 where: short stacking energy: -117.019 Base-Backbone interact. energy: -0.068 local terms energy: -129.769131 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -36.279 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: 6, replica: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -390.887501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.887501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.751638 (E_RNA) where: Base-Base interactions energy: -272.557 where: short stacking energy: -108.119 Base-Backbone interact. energy: -0.195 local terms energy: -119.000249 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -26.236 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -375.551661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.551661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.638288 (E_RNA) where: Base-Base interactions energy: -250.143 where: short stacking energy: -107.922 Base-Backbone interact. energy: 0.627 local terms energy: -129.121869 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -30.960 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: 8, replica: 9 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -389.254994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.254994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.384999 (E_RNA) where: Base-Base interactions energy: -266.011 where: short stacking energy: -112.554 Base-Backbone interact. energy: -0.113 local terms energy: -126.260585 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -30.692 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -377.302222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.302222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.688017 (E_RNA) where: Base-Base interactions energy: -260.313 where: short stacking energy: -112.943 Base-Backbone interact. energy: -0.136 local terms energy: -117.238603 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -37.529 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: 10, replica: 2 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -329.037437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.037437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.328460 (E_RNA) where: Base-Base interactions energy: -213.696 where: short stacking energy: -98.806 Base-Backbone interact. energy: -0.161 local terms energy: -115.471608 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -28.653 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: 1, replica: 10 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -474.676496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.676496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.787775 (E_RNA) where: Base-Base interactions energy: -325.678 where: short stacking energy: -139.506 Base-Backbone interact. energy: -0.643 local terms energy: -148.466098 where: bonds (distance) C4'-P energy: -32.502 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -40.503 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -462.069953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.069953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.071146 (E_RNA) where: Base-Base interactions energy: -324.664 where: short stacking energy: -144.690 Base-Backbone interact. energy: -0.015 local terms energy: -139.392294 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -42.023 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -451.476004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.476004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.635376 (E_RNA) where: Base-Base interactions energy: -311.590 where: short stacking energy: -142.409 Base-Backbone interact. energy: -0.591 local terms energy: -139.454346 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -44.651 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: 100 Temperature: 1.050000 Total energy: -459.097053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.097053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.230068 (E_RNA) where: Base-Base interactions energy: -309.516 where: short stacking energy: -139.983 Base-Backbone interact. energy: -0.029 local terms energy: -150.685268 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -43.657 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -411.742006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.742006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.918428 (E_RNA) where: Base-Base interactions energy: -287.231 where: short stacking energy: -119.424 Base-Backbone interact. energy: -0.658 local terms energy: -124.029435 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -9.003 tors. eta vs tors. theta energy: -35.421 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: 6, replica: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -392.425557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.425557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.821570 (E_RNA) where: Base-Base interactions energy: -264.588 where: short stacking energy: -108.027 Base-Backbone interact. energy: -0.425 local terms energy: -127.808124 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -28.201 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: 9 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -366.322559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.322559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.666836 (E_RNA) where: Base-Base interactions energy: -242.166 where: short stacking energy: -99.115 Base-Backbone interact. energy: -1.834 local terms energy: -122.666884 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -32.240 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: 8, replica: 7 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -373.810526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.810526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.184765 (E_RNA) where: Base-Base interactions energy: -257.624 where: short stacking energy: -112.062 Base-Backbone interact. energy: 0.068 local terms energy: -119.629181 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -37.638 Dist. restrs. and SS energy: 3.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -366.226100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.226100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.772854 (E_RNA) where: Base-Base interactions energy: -249.387 where: short stacking energy: -106.508 Base-Backbone interact. energy: -0.283 local terms energy: -118.103050 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -13.947 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -33.356 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: 5 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -357.533381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.533381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.049500 (E_RNA) where: Base-Base interactions energy: -238.132 where: short stacking energy: -104.942 Base-Backbone interact. energy: 0.044 local terms energy: -119.961275 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -31.921 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: 1, replica: 10 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -472.747049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.747049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.096771 (E_RNA) where: Base-Base interactions energy: -321.097 where: short stacking energy: -135.360 Base-Backbone interact. energy: 0.016 local terms energy: -152.015173 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -41.217 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: 2, replica: 8 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -451.852745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.852745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.988477 (E_RNA) where: Base-Base interactions energy: -301.820 where: short stacking energy: -134.302 Base-Backbone interact. energy: 0.722 local terms energy: -150.890617 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -39.233 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: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -458.647920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.647920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.067445 (E_RNA) where: Base-Base interactions energy: -311.055 where: short stacking energy: -138.168 Base-Backbone interact. energy: -0.077 local terms energy: -149.935670 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -45.215 Dist. restrs. and SS energy: 2.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -452.628516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.628516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.435292 (E_RNA) where: Base-Base interactions energy: -307.566 where: short stacking energy: -133.821 Base-Backbone interact. energy: -0.042 local terms energy: -145.826656 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -44.410 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: 5, replica: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -428.702200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.702200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.849936 (E_RNA) where: Base-Base interactions energy: -298.609 where: short stacking energy: -120.855 Base-Backbone interact. energy: -0.259 local terms energy: -129.981956 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -35.951 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -399.698793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.698793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.598089 (E_RNA) where: Base-Base interactions energy: -282.698 where: short stacking energy: -111.704 Base-Backbone interact. energy: -0.223 local terms energy: -117.676551 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -28.749 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -377.966119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.966119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.520716 (E_RNA) where: Base-Base interactions energy: -245.148 where: short stacking energy: -123.140 Base-Backbone interact. energy: -0.230 local terms energy: -133.142626 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -35.088 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: 8, replica: 7 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -396.566604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.566604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.062376 (E_RNA) where: Base-Base interactions energy: -275.538 where: short stacking energy: -126.559 Base-Backbone interact. energy: -0.010 local terms energy: -121.514309 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -35.347 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: 2 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -349.525916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.525916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.754828 (E_RNA) where: Base-Base interactions energy: -232.538 where: short stacking energy: -100.034 Base-Backbone interact. energy: -0.165 local terms energy: -117.052630 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -27.960 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: 5 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -368.855671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.855671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.307962 (E_RNA) where: Base-Base interactions energy: -248.889 where: short stacking energy: -113.144 Base-Backbone interact. energy: 0.057 local terms energy: -120.476118 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -29.396 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: 10 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -480.446863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.446863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.739762 (E_RNA) where: Base-Base interactions energy: -337.454 where: short stacking energy: -150.114 Base-Backbone interact. energy: -0.379 local terms energy: -142.907081 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -41.045 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -468.677410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.677410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.778118 (E_RNA) where: Base-Base interactions energy: -318.597 where: short stacking energy: -145.213 Base-Backbone interact. energy: -0.442 local terms energy: -149.739233 where: bonds (distance) C4'-P energy: -31.218 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -44.936 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: 102 Temperature: 1.000000 Total energy: -464.324418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.324418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.654110 (E_RNA) where: Base-Base interactions energy: -312.187 where: short stacking energy: -143.529 Base-Backbone interact. energy: -0.068 local terms energy: -152.399228 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -43.548 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: 6 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -441.950694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.950694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.197579 (E_RNA) where: Base-Base interactions energy: -298.315 where: short stacking energy: -130.752 Base-Backbone interact. energy: -0.177 local terms energy: -143.706448 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -39.884 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: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -436.531064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.531064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.786490 (E_RNA) where: Base-Base interactions energy: -315.581 where: short stacking energy: -128.087 Base-Backbone interact. energy: 1.488 local terms energy: -122.693306 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -34.950 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: 3 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -404.996604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.996604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.076766 (E_RNA) where: Base-Base interactions energy: -276.851 where: short stacking energy: -119.797 Base-Backbone interact. energy: -0.247 local terms energy: -127.978485 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -29.754 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -384.972200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.972200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.275366 (E_RNA) where: Base-Base interactions energy: -255.849 where: short stacking energy: -110.836 Base-Backbone interact. energy: -0.922 local terms energy: -128.503814 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -31.589 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: 9 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -355.300493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.300493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.398283 (E_RNA) where: Base-Base interactions energy: -248.377 where: short stacking energy: -120.133 Base-Backbone interact. energy: -0.269 local terms energy: -107.752200 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -26.344 Dist. restrs. and SS energy: 1.098 (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: 5 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -358.918608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.918608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.504335 (E_RNA) where: Base-Base interactions energy: -249.657 where: short stacking energy: -112.871 Base-Backbone interact. energy: -0.566 local terms energy: -109.281349 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -22.764 flat angles P-C4'-P energy: -9.156 tors. eta vs tors. theta energy: -29.985 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -347.820194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.820194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.057602 (E_RNA) where: Base-Base interactions energy: -234.993 where: short stacking energy: -107.141 Base-Backbone interact. energy: -0.042 local terms energy: -114.022824 where: bonds (distance) C4'-P energy: -14.584 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -32.040 Dist. restrs. and SS energy: 1.237 (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: 103 Temperature: 0.900000 Total energy: -483.360201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.360201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.404857 (E_RNA) where: Base-Base interactions energy: -332.839 where: short stacking energy: -144.399 Base-Backbone interact. energy: 1.172 local terms energy: -151.737275 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -39.957 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: 103 Temperature: 0.950000 Total energy: -464.605780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.605780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.852285 (E_RNA) where: Base-Base interactions energy: -315.177 where: short stacking energy: -137.442 Base-Backbone interact. energy: -0.146 local terms energy: -149.529961 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -43.756 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -446.231918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.231918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.403345 (E_RNA) where: Base-Base interactions energy: -304.049 where: short stacking energy: -137.073 Base-Backbone interact. energy: -0.082 local terms energy: -144.272367 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -42.995 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: 4, replica: 1 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -436.962051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.962051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.115121 (E_RNA) where: Base-Base interactions energy: -305.505 where: short stacking energy: -124.711 Base-Backbone interact. energy: -0.281 local terms energy: -131.328582 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -35.736 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: 6 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -425.152888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.152888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.188903 (E_RNA) where: Base-Base interactions energy: -295.428 where: short stacking energy: -130.295 Base-Backbone interact. energy: -0.014 local terms energy: -132.746055 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -42.092 Dist. restrs. and SS energy: 3.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -423.110110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.110110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.452506 (E_RNA) where: Base-Base interactions energy: -292.305 where: short stacking energy: -117.091 Base-Backbone interact. energy: -0.378 local terms energy: -130.768969 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -32.998 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: 7, replica: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -388.961452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.961452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.239411 (E_RNA) where: Base-Base interactions energy: -251.117 where: short stacking energy: -121.932 Base-Backbone interact. energy: 0.218 local terms energy: -138.340706 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -41.764 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: 5 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -368.705989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.705989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.151971 (E_RNA) where: Base-Base interactions energy: -237.259 where: short stacking energy: -103.880 Base-Backbone interact. energy: -0.097 local terms energy: -132.795395 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -35.142 Dist. restrs. and SS energy: 1.446 (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: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -352.654080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.654080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.216708 (E_RNA) where: Base-Base interactions energy: -240.072 where: short stacking energy: -110.196 Base-Backbone interact. energy: -0.730 local terms energy: -112.415579 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -31.004 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: 10, replica: 2 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -343.981758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.981758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.828764 (E_RNA) where: Base-Base interactions energy: -237.092 where: short stacking energy: -105.254 Base-Backbone interact. energy: -0.311 local terms energy: -108.426075 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -31.240 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -478.637586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.637586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.902006 (E_RNA) where: Base-Base interactions energy: -320.536 where: short stacking energy: -137.893 Base-Backbone interact. energy: -0.127 local terms energy: -158.239476 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -40.629 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: 8 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -463.168511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.168511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.601705 (E_RNA) where: Base-Base interactions energy: -316.533 where: short stacking energy: -141.559 Base-Backbone interact. energy: -0.084 local terms energy: -146.984755 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -43.317 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: 3, replica: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -438.243591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.243591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.541860 (E_RNA) where: Base-Base interactions energy: -305.222 where: short stacking energy: -138.149 Base-Backbone interact. energy: -0.057 local terms energy: -134.262929 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -41.286 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: 4, replica: 4 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -455.182079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.182079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.462359 (E_RNA) where: Base-Base interactions energy: -308.182 where: short stacking energy: -145.339 Base-Backbone interact. energy: -0.186 local terms energy: -148.093740 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -44.429 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -424.934250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.934250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.102278 (E_RNA) where: Base-Base interactions energy: -287.548 where: short stacking energy: -130.628 Base-Backbone interact. energy: -0.331 local terms energy: -137.223685 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -37.649 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: 7 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -384.072595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.072595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.329452 (E_RNA) where: Base-Base interactions energy: -258.643 where: short stacking energy: -118.235 Base-Backbone interact. energy: -0.101 local terms energy: -125.585255 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -31.542 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: 7, replica: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -375.897696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.897696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.565240 (E_RNA) where: Base-Base interactions energy: -242.227 where: short stacking energy: -111.943 Base-Backbone interact. energy: -1.604 local terms energy: -132.734783 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -33.617 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: 8, replica: 5 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -385.652196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.652196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.924027 (E_RNA) where: Base-Base interactions energy: -258.478 where: short stacking energy: -133.942 Base-Backbone interact. energy: -0.031 local terms energy: -127.415427 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -39.523 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: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -369.558820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.558820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.882515 (E_RNA) where: Base-Base interactions energy: -243.781 where: short stacking energy: -100.906 Base-Backbone interact. energy: -0.438 local terms energy: -125.663233 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -35.034 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: 104 Temperature: 1.350000 Total energy: -361.972069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.972069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.297253 (E_RNA) where: Base-Base interactions energy: -247.002 where: short stacking energy: -113.321 Base-Backbone interact. energy: -0.581 local terms energy: -115.713511 where: bonds (distance) C4'-P energy: -16.000 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -33.211 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -473.424190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.424190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.532270 (E_RNA) where: Base-Base interactions energy: -321.226 where: short stacking energy: -142.436 Base-Backbone interact. energy: -0.106 local terms energy: -152.200231 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -41.032 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -460.626067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.626067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.217586 (E_RNA) where: Base-Base interactions energy: -312.955 where: short stacking energy: -144.811 Base-Backbone interact. energy: -0.046 local terms energy: -149.217027 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -42.524 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -456.602315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.602315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.238039 (E_RNA) where: Base-Base interactions energy: -311.018 where: short stacking energy: -135.686 Base-Backbone interact. energy: -0.315 local terms energy: -146.904349 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -41.523 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -450.662886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.662886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.742388 (E_RNA) where: Base-Base interactions energy: -318.617 where: short stacking energy: -153.593 Base-Backbone interact. energy: 0.391 local terms energy: -133.516865 where: bonds (distance) C4'-P energy: -12.019 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -45.933 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: 6 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -435.301227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.301227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.427688 (E_RNA) where: Base-Base interactions energy: -308.135 where: short stacking energy: -149.699 Base-Backbone interact. energy: -0.018 local terms energy: -129.274114 where: bonds (distance) C4'-P energy: -14.638 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -46.384 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -393.586543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.586543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.730457 (E_RNA) where: Base-Base interactions energy: -265.202 where: short stacking energy: -118.386 Base-Backbone interact. energy: -0.102 local terms energy: -128.426799 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -35.731 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -391.291993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.291993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.557421 (E_RNA) where: Base-Base interactions energy: -255.665 where: short stacking energy: -124.630 Base-Backbone interact. energy: -0.792 local terms energy: -135.100730 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -37.268 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: 9 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -362.594850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.594850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.488485 (E_RNA) where: Base-Base interactions energy: -255.360 where: short stacking energy: -109.477 Base-Backbone interact. energy: -0.209 local terms energy: -108.919803 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -30.045 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -345.678636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.678636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.149646 (E_RNA) where: Base-Base interactions energy: -232.607 where: short stacking energy: -101.058 Base-Backbone interact. energy: 1.021 local terms energy: -114.562858 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -30.971 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: 10, replica: 2 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -349.320035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.320035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.513043 (E_RNA) where: Base-Base interactions energy: -226.550 where: short stacking energy: -103.947 Base-Backbone interact. energy: -0.149 local terms energy: -122.814628 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -21.851 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -28.314 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: 10 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -478.696796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.696796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.958485 (E_RNA) where: Base-Base interactions energy: -322.069 where: short stacking energy: -140.387 Base-Backbone interact. energy: -0.368 local terms energy: -156.521341 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -32.695 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -42.419 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: 2, replica: 1 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -466.790928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.790928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.064531 (E_RNA) where: Base-Base interactions energy: -313.970 where: short stacking energy: -151.483 Base-Backbone interact. energy: -0.136 local terms energy: -153.958805 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -46.396 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -442.261101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.261101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.982820 (E_RNA) where: Base-Base interactions energy: -298.725 where: short stacking energy: -135.843 Base-Backbone interact. energy: -0.007 local terms energy: -144.250946 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -42.861 Dist. restrs. and SS energy: 0.722 (S_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: 106 Temperature: 1.050000 Total energy: -455.028923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.028923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.135406 (E_RNA) where: Base-Base interactions energy: -313.420 where: short stacking energy: -141.872 Base-Backbone interact. energy: -0.569 local terms energy: -141.146953 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -38.345 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -440.587087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.587087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.683930 (E_RNA) where: Base-Base interactions energy: -306.454 where: short stacking energy: -133.216 Base-Backbone interact. energy: -0.379 local terms energy: -133.850820 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -40.403 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -397.429777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.429777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.684126 (E_RNA) where: Base-Base interactions energy: -264.398 where: short stacking energy: -120.486 Base-Backbone interact. energy: 1.683 local terms energy: -135.969076 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -37.386 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: 7, replica: 3 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -391.403802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.403802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.608373 (E_RNA) where: Base-Base interactions energy: -265.017 where: short stacking energy: -108.740 Base-Backbone interact. energy: 0.031 local terms energy: -126.623011 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -32.414 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -382.340413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.340413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.596718 (E_RNA) where: Base-Base interactions energy: -261.899 where: short stacking energy: -116.191 Base-Backbone interact. energy: -0.178 local terms energy: -120.519001 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -32.127 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: 106 Temperature: 1.300000 Total energy: -361.068110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.068110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.350410 (E_RNA) where: Base-Base interactions energy: -249.246 where: short stacking energy: -105.932 Base-Backbone interact. energy: -0.119 local terms energy: -111.985024 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -21.297 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -34.721 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: 10, replica: 5 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -351.857458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.857458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.070065 (E_RNA) where: Base-Base interactions energy: -235.266 where: short stacking energy: -99.101 Base-Backbone interact. energy: 5.536 local terms energy: -122.340416 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -30.729 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: 1, replica: 10 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -477.033837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.033837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.193594 (E_RNA) where: Base-Base interactions energy: -328.258 where: short stacking energy: -141.464 Base-Backbone interact. energy: -0.103 local terms energy: -148.832123 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -43.032 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -459.707224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.707224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.498949 (E_RNA) where: Base-Base interactions energy: -312.100 where: short stacking energy: -128.470 Base-Backbone interact. energy: -0.537 local terms energy: -147.862719 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -38.958 Dist. restrs. and SS energy: 0.792 (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: 4 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -448.079118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.079118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.736172 (E_RNA) where: Base-Base interactions energy: -290.606 where: short stacking energy: -144.478 Base-Backbone interact. energy: -0.077 local terms energy: -158.052643 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -45.346 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: 4, replica: 6 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -437.726996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.726996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.562846 (E_RNA) where: Base-Base interactions energy: -301.108 where: short stacking energy: -137.572 Base-Backbone interact. energy: -0.523 local terms energy: -136.931161 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -40.908 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -413.183656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.183656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.597006 (E_RNA) where: Base-Base interactions energy: -292.626 where: short stacking energy: -133.205 Base-Backbone interact. energy: -0.062 local terms energy: -122.908749 where: bonds (distance) C4'-P energy: -14.530 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -41.984 Dist. restrs. and SS energy: 2.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -408.720528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.720528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.418220 (E_RNA) where: Base-Base interactions energy: -287.714 where: short stacking energy: -132.607 Base-Backbone interact. energy: -0.153 local terms energy: -123.551492 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -36.670 Dist. restrs. and SS energy: 2.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -374.739548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.739548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.121405 (E_RNA) where: Base-Base interactions energy: -240.927 where: short stacking energy: -116.136 Base-Backbone interact. energy: -0.309 local terms energy: -133.885728 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -31.184 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: 107 Temperature: 1.250000 Total energy: -376.549049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.549049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.289751 (E_RNA) where: Base-Base interactions energy: -253.669 where: short stacking energy: -116.604 Base-Backbone interact. energy: -0.101 local terms energy: -124.519816 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -31.660 Dist. restrs. and SS energy: 1.741 (S_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: 107 Temperature: 1.300000 Total energy: -370.513839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.513839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.582724 (E_RNA) where: Base-Base interactions energy: -250.834 where: short stacking energy: -114.803 Base-Backbone interact. energy: -1.299 local terms energy: -118.449822 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -33.207 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -350.802975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.802975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.933241 (E_RNA) where: Base-Base interactions energy: -254.029 where: short stacking energy: -94.147 Base-Backbone interact. energy: -1.118 local terms energy: -95.786239 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -26.829 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -477.225556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.225556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.695681 (E_RNA) where: Base-Base interactions energy: -327.226 where: short stacking energy: -144.561 Base-Backbone interact. energy: -0.428 local terms energy: -150.042164 where: bonds (distance) C4'-P energy: -28.920 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -43.568 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -448.782223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.782223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.404907 (E_RNA) where: Base-Base interactions energy: -305.175 where: short stacking energy: -128.101 Base-Backbone interact. energy: -0.052 local terms energy: -145.177555 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -40.614 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -450.494473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.494473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.862923 (E_RNA) where: Base-Base interactions energy: -298.200 where: short stacking energy: -145.197 Base-Backbone interact. energy: -0.130 local terms energy: -152.532924 where: bonds (distance) C4'-P energy: -30.115 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -44.596 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: 108 Temperature: 1.050000 Total energy: -444.321265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.321265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.375993 (E_RNA) where: Base-Base interactions energy: -296.308 where: short stacking energy: -138.734 Base-Backbone interact. energy: -0.574 local terms energy: -148.493848 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -42.491 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -408.899925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.899925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.259866 (E_RNA) where: Base-Base interactions energy: -284.668 where: short stacking energy: -129.439 Base-Backbone interact. energy: -0.107 local terms energy: -125.484262 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -39.412 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: 6, replica: 8 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -427.439956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.439956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.877884 (E_RNA) where: Base-Base interactions energy: -289.947 where: short stacking energy: -134.505 Base-Backbone interact. energy: -0.007 local terms energy: -137.923724 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -44.247 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: 3 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -376.398462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.398462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.835562 (E_RNA) where: Base-Base interactions energy: -253.365 where: short stacking energy: -123.787 Base-Backbone interact. energy: -0.161 local terms energy: -123.309085 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -34.539 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: 8, replica: 2 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -383.337414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.337414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.327567 (E_RNA) where: Base-Base interactions energy: -258.081 where: short stacking energy: -113.776 Base-Backbone interact. energy: -0.744 local terms energy: -126.502926 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -31.354 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -356.555039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.555039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.511501 (E_RNA) where: Base-Base interactions energy: -233.497 where: short stacking energy: -105.136 Base-Backbone interact. energy: 6.349 local terms energy: -130.363595 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -31.243 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -351.836504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.836504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.846728 (E_RNA) where: Base-Base interactions energy: -244.251 where: short stacking energy: -103.039 Base-Backbone interact. energy: -0.172 local terms energy: -107.423655 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -9.170 tors. eta vs tors. theta energy: -27.473 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -469.521893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.521893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.703392 (E_RNA) where: Base-Base interactions energy: -324.053 where: short stacking energy: -138.150 Base-Backbone interact. energy: -0.794 local terms energy: -144.855845 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -42.122 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: 2, replica: 1 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -455.822730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.822730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.474488 (E_RNA) where: Base-Base interactions energy: -318.169 where: short stacking energy: -133.004 Base-Backbone interact. energy: -0.554 local terms energy: -138.751383 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -37.819 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: 3, replica: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -442.552104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.552104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.606973 (E_RNA) where: Base-Base interactions energy: -301.546 where: short stacking energy: -130.739 Base-Backbone interact. energy: -0.248 local terms energy: -140.813084 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -39.288 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -430.537406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.537406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.547620 (E_RNA) where: Base-Base interactions energy: -290.468 where: short stacking energy: -137.116 Base-Backbone interact. energy: -0.062 local terms energy: -141.017892 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -44.547 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: 6 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -419.417090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.417090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.454142 (E_RNA) where: Base-Base interactions energy: -287.174 where: short stacking energy: -133.738 Base-Backbone interact. energy: -0.151 local terms energy: -132.128996 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -38.000 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -427.273884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.273884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.965176 (E_RNA) where: Base-Base interactions energy: -284.037 where: short stacking energy: -130.046 Base-Backbone interact. energy: -0.896 local terms energy: -143.031988 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -39.818 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: 3 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -410.970992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.970992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.071639 (E_RNA) where: Base-Base interactions energy: -275.823 where: short stacking energy: -129.749 Base-Backbone interact. energy: -0.197 local terms energy: -135.051528 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -38.288 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -415.503956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.503956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.658337 (E_RNA) where: Base-Base interactions energy: -284.540 where: short stacking energy: -126.349 Base-Backbone interact. energy: -1.067 local terms energy: -133.051080 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -41.479 Dist. restrs. and SS energy: 3.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -359.866064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.866064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.131215 (E_RNA) where: Base-Base interactions energy: -225.771 where: short stacking energy: -100.468 Base-Backbone interact. energy: -0.469 local terms energy: -133.891348 where: bonds (distance) C4'-P energy: -30.427 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -30.516 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: 9 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -343.617410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.617410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.021479 (E_RNA) where: Base-Base interactions energy: -243.076 where: short stacking energy: -108.656 Base-Backbone interact. energy: -0.440 local terms energy: -102.505302 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -23.835 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -479.321667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.321667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.483424 (E_RNA) where: Base-Base interactions energy: -328.661 where: short stacking energy: -142.128 Base-Backbone interact. energy: -0.255 local terms energy: -150.568042 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -39.464 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: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -443.978647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.978647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.438227 (E_RNA) where: Base-Base interactions energy: -311.728 where: short stacking energy: -129.471 Base-Backbone interact. energy: -0.413 local terms energy: -133.297425 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -35.583 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: 3, replica: 7 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -456.089132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.089132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.229054 (E_RNA) where: Base-Base interactions energy: -310.928 where: short stacking energy: -140.371 Base-Backbone interact. energy: -0.282 local terms energy: -145.018624 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -41.424 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: 4 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -443.577369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.577369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.832174 (E_RNA) where: Base-Base interactions energy: -299.618 where: short stacking energy: -145.879 Base-Backbone interact. energy: -0.002 local terms energy: -144.212307 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -44.148 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: 8 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -414.739453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.739453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.629812 (E_RNA) where: Base-Base interactions energy: -293.906 where: short stacking energy: -135.901 Base-Backbone interact. energy: 0.348 local terms energy: -123.071756 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -39.130 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: 6, replica: 6 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -428.160226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.160226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.169764 (E_RNA) where: Base-Base interactions energy: -282.537 where: short stacking energy: -128.709 Base-Backbone interact. energy: -0.104 local terms energy: -146.528568 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -39.689 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -378.414703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.414703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.960492 (E_RNA) where: Base-Base interactions energy: -250.636 where: short stacking energy: -100.872 Base-Backbone interact. energy: 0.438 local terms energy: -128.762857 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -29.849 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: 3 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -366.457989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.457989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.942981 (E_RNA) where: Base-Base interactions energy: -242.256 where: short stacking energy: -111.133 Base-Backbone interact. energy: -0.199 local terms energy: -124.487633 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -30.210 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: 9, replica: 2 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -370.060085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.060085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.266950 (E_RNA) where: Base-Base interactions energy: -248.322 where: short stacking energy: -121.622 Base-Backbone interact. energy: -0.025 local terms energy: -121.920041 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -37.756 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -357.655403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.655403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.402525 (E_RNA) where: Base-Base interactions energy: -246.543 where: short stacking energy: -120.096 Base-Backbone interact. energy: -0.234 local terms energy: -112.625201 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -27.636 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: 1, replica: 10 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -479.182401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.182401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.204764 (E_RNA) where: Base-Base interactions energy: -333.794 where: short stacking energy: -147.202 Base-Backbone interact. energy: 0.309 local terms energy: -145.719756 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -39.350 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -466.378893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.378893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.426030 (E_RNA) where: Base-Base interactions energy: -321.033 where: short stacking energy: -143.062 Base-Backbone interact. energy: -0.116 local terms energy: -145.277042 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -44.072 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: 111 Temperature: 1.000000 Total energy: -440.328819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.328819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.477698 (E_RNA) where: Base-Base interactions energy: -304.580 where: short stacking energy: -131.809 Base-Backbone interact. energy: -1.763 local terms energy: -136.134579 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -39.266 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: 4, replica: 4 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -458.629235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.629235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.642660 (E_RNA) where: Base-Base interactions energy: -314.607 where: short stacking energy: -153.746 Base-Backbone interact. energy: -0.046 local terms energy: -143.989739 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -41.679 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -432.189600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.189600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.620518 (E_RNA) where: Base-Base interactions energy: -303.170 where: short stacking energy: -129.352 Base-Backbone interact. energy: -0.903 local terms energy: -128.546723 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -18.130 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -39.669 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: 6 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -422.660933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.660933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.412511 (E_RNA) where: Base-Base interactions energy: -289.092 where: short stacking energy: -134.266 Base-Backbone interact. energy: -0.038 local terms energy: -134.282528 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -37.764 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -373.927443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.927443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.818617 (E_RNA) where: Base-Base interactions energy: -246.273 where: short stacking energy: -119.622 Base-Backbone interact. energy: -0.705 local terms energy: -130.840645 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -35.883 Dist. restrs. and SS energy: 3.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -385.676688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.676688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.561420 (E_RNA) where: Base-Base interactions energy: -260.282 where: short stacking energy: -123.966 Base-Backbone interact. energy: -0.565 local terms energy: -126.714058 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -37.428 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: 9, replica: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -343.738597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.738597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.874290 (E_RNA) where: Base-Base interactions energy: -243.193 where: short stacking energy: -112.204 Base-Backbone interact. energy: 0.306 local terms energy: -100.987521 where: bonds (distance) C4'-P energy: -10.178 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -28.231 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -335.339046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.339046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.852530 (E_RNA) where: Base-Base interactions energy: -228.889 where: short stacking energy: -97.755 Base-Backbone interact. energy: -0.110 local terms energy: -106.853708 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -17.589 flat angles C4'-P-C4' energy: -21.296 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -29.516 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: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -479.563730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.563730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.748547 (E_RNA) where: Base-Base interactions energy: -325.343 where: short stacking energy: -142.727 Base-Backbone interact. energy: -0.199 local terms energy: -154.206419 where: bonds (distance) C4'-P energy: -30.207 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -42.866 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: 112 Temperature: 0.950000 Total energy: -475.832686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.832686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.985982 (E_RNA) where: Base-Base interactions energy: -334.168 where: short stacking energy: -143.894 Base-Backbone interact. energy: 0.327 local terms energy: -142.144530 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -41.519 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: 112 Temperature: 1.000000 Total energy: -456.046452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.046452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.313297 (E_RNA) where: Base-Base interactions energy: -304.832 where: short stacking energy: -135.131 Base-Backbone interact. energy: -0.635 local terms energy: -150.845921 where: bonds (distance) C4'-P energy: -30.514 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -43.101 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -429.260013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.260013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.191926 (E_RNA) where: Base-Base interactions energy: -294.998 where: short stacking energy: -121.825 Base-Backbone interact. energy: -0.197 local terms energy: -136.996890 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -35.871 Dist. restrs. and SS energy: 2.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -414.274170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.274170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.576732 (E_RNA) where: Base-Base interactions energy: -286.599 where: short stacking energy: -126.736 Base-Backbone interact. energy: -0.351 local terms energy: -127.626717 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -37.068 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: 8 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -417.209809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.209809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.467222 (E_RNA) where: Base-Base interactions energy: -284.661 where: short stacking energy: -124.144 Base-Backbone interact. energy: -0.924 local terms energy: -131.882768 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -38.692 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: 7, replica: 3 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -359.083093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.083093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.565424 (E_RNA) where: Base-Base interactions energy: -256.769 where: short stacking energy: -112.360 Base-Backbone interact. energy: -0.519 local terms energy: -102.277520 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: -26.344 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: 8, replica: 5 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -405.020360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.020360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.838910 (E_RNA) where: Base-Base interactions energy: -274.115 where: short stacking energy: -127.744 Base-Backbone interact. energy: -0.058 local terms energy: -131.666356 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -38.420 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -358.014460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.014460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.364141 (E_RNA) where: Base-Base interactions energy: -245.909 where: short stacking energy: -107.387 Base-Backbone interact. energy: -0.979 local terms energy: -111.476895 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -32.588 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: 10, replica: 9 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -340.623459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.623459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.868283 (E_RNA) where: Base-Base interactions energy: -225.536 where: short stacking energy: -108.531 Base-Backbone interact. energy: -0.710 local terms energy: -114.621942 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -27.295 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: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -475.711486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.711486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.234292 (E_RNA) where: Base-Base interactions energy: -323.011 where: short stacking energy: -147.945 Base-Backbone interact. energy: -0.139 local terms energy: -153.084829 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -45.194 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: 2, replica: 4 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -467.015489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.015489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.253737 (E_RNA) where: Base-Base interactions energy: -321.105 where: short stacking energy: -138.845 Base-Backbone interact. energy: -0.141 local terms energy: -146.007807 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -39.930 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -454.247117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.247117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.256609 (E_RNA) where: Base-Base interactions energy: -321.266 where: short stacking energy: -134.123 Base-Backbone interact. energy: 1.276 local terms energy: -134.266480 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -38.816 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -439.166534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.166534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.352821 (E_RNA) where: Base-Base interactions energy: -294.630 where: short stacking energy: -144.958 Base-Backbone interact. energy: -0.794 local terms energy: -143.928576 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -42.963 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -429.267463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.267463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.076814 (E_RNA) where: Base-Base interactions energy: -301.930 where: short stacking energy: -139.331 Base-Backbone interact. energy: 0.337 local terms energy: -129.483259 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -21.381 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -41.374 Dist. restrs. and SS energy: 1.809 (S_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: 113 Temperature: 1.150000 Total energy: -399.497066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.497066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.769669 (E_RNA) where: Base-Base interactions energy: -268.306 where: short stacking energy: -119.275 Base-Backbone interact. energy: 1.372 local terms energy: -134.835584 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -35.839 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -374.622883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.622883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.771979 (E_RNA) where: Base-Base interactions energy: -256.476 where: short stacking energy: -116.415 Base-Backbone interact. energy: -0.239 local terms energy: -119.056378 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -36.781 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: 5 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -393.497626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.497626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.039748 (E_RNA) where: Base-Base interactions energy: -272.199 where: short stacking energy: -130.180 Base-Backbone interact. energy: -0.004 local terms energy: -121.836837 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -9.624 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -39.688 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: 9, replica: 2 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -358.997163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.997163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.008701 (E_RNA) where: Base-Base interactions energy: -230.289 where: short stacking energy: -114.399 Base-Backbone interact. energy: -0.126 local terms energy: -129.593541 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -31.218 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: 10, replica: 9 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -338.532848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.532848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.852886 (E_RNA) where: Base-Base interactions energy: -232.328 where: short stacking energy: -101.162 Base-Backbone interact. energy: -0.190 local terms energy: -106.335041 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -20.314 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -27.919 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: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -475.563789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.563789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.810839 (E_RNA) where: Base-Base interactions energy: -324.009 where: short stacking energy: -141.831 Base-Backbone interact. energy: -0.110 local terms energy: -151.691748 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -39.487 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: 7 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -466.147105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.147105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.375533 (E_RNA) where: Base-Base interactions energy: -321.419 where: short stacking energy: -140.331 Base-Backbone interact. energy: -1.079 local terms energy: -143.877091 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -39.264 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: 10 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -470.322199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.322199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.843602 (E_RNA) where: Base-Base interactions energy: -314.411 where: short stacking energy: -143.063 Base-Backbone interact. energy: -0.025 local terms energy: -156.407851 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -41.142 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: 4, replica: 6 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -428.599532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.599532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.863155 (E_RNA) where: Base-Base interactions energy: -301.194 where: short stacking energy: -152.372 Base-Backbone interact. energy: -0.926 local terms energy: -126.743080 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -42.998 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: 8 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -394.109883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.109883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.147922 (E_RNA) where: Base-Base interactions energy: -257.652 where: short stacking energy: -126.316 Base-Backbone interact. energy: -0.068 local terms energy: -136.427673 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -33.841 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -416.552605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.552605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.221065 (E_RNA) where: Base-Base interactions energy: -280.266 where: short stacking energy: -126.571 Base-Backbone interact. energy: -0.268 local terms energy: -136.687158 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -33.487 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: 7, replica: 3 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -405.243698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.243698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.531817 (E_RNA) where: Base-Base interactions energy: -277.292 where: short stacking energy: -132.955 Base-Backbone interact. energy: -0.301 local terms energy: -127.939405 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -16.916 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -40.096 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: 8, replica: 5 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -361.579232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.579232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.436868 (E_RNA) where: Base-Base interactions energy: -235.117 where: short stacking energy: -100.505 Base-Backbone interact. energy: 0.332 local terms energy: -127.652408 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -33.926 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: 2 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -351.134630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.134630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.320956 (E_RNA) where: Base-Base interactions energy: -236.219 where: short stacking energy: -117.715 Base-Backbone interact. energy: -1.162 local terms energy: -113.939870 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -27.439 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: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -357.694241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.694241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.446844 (E_RNA) where: Base-Base interactions energy: -236.079 where: short stacking energy: -111.010 Base-Backbone interact. energy: -0.413 local terms energy: -121.954539 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -30.480 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -477.051850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.051850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.156184 (E_RNA) where: Base-Base interactions energy: -334.775 where: short stacking energy: -149.498 Base-Backbone interact. energy: 2.204 local terms energy: -144.584869 where: bonds (distance) C4'-P energy: -30.116 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -39.468 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -474.703478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.703478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.831356 (E_RNA) where: Base-Base interactions energy: -324.181 where: short stacking energy: -138.960 Base-Backbone interact. energy: -0.122 local terms energy: -150.527799 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -39.117 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: 3, replica: 7 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -451.621343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.621343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.645725 (E_RNA) where: Base-Base interactions energy: -305.821 where: short stacking energy: -127.554 Base-Backbone interact. energy: 2.954 local terms energy: -148.779368 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -37.452 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -420.436129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.436129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.518905 (E_RNA) where: Base-Base interactions energy: -288.925 where: short stacking energy: -129.905 Base-Backbone interact. energy: -1.248 local terms energy: -130.345358 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -34.755 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -433.559762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.559762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.699425 (E_RNA) where: Base-Base interactions energy: -293.670 where: short stacking energy: -142.575 Base-Backbone interact. energy: -0.218 local terms energy: -139.810681 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -45.187 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: 3 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -434.086617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.086617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.196860 (E_RNA) where: Base-Base interactions energy: -291.438 where: short stacking energy: -140.658 Base-Backbone interact. energy: -0.002 local terms energy: -142.756396 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -42.690 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: 1 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -392.331126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.331126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.878279 (E_RNA) where: Base-Base interactions energy: -270.055 where: short stacking energy: -119.125 Base-Backbone interact. energy: -0.647 local terms energy: -122.175928 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -19.467 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -35.085 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: 2 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -389.137326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.137326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.149079 (E_RNA) where: Base-Base interactions energy: -264.063 where: short stacking energy: -122.504 Base-Backbone interact. energy: 1.117 local terms energy: -127.202789 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -38.431 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -343.804184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.804184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.533699 (E_RNA) where: Base-Base interactions energy: -240.360 where: short stacking energy: -92.552 Base-Backbone interact. energy: -0.275 local terms energy: -103.898082 where: bonds (distance) C4'-P energy: -11.507 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -28.439 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: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -342.245637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.245637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.411076 (E_RNA) where: Base-Base interactions energy: -229.774 where: short stacking energy: -112.002 Base-Backbone interact. energy: -0.181 local terms energy: -112.455953 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -27.180 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: 116 Temperature: 0.900000 Total energy: -479.265732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.265732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.270693 (E_RNA) where: Base-Base interactions energy: -330.319 where: short stacking energy: -146.820 Base-Backbone interact. energy: -0.102 local terms energy: -148.849149 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -41.354 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -472.329957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.329957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.455656 (E_RNA) where: Base-Base interactions energy: -335.744 where: short stacking energy: -147.292 Base-Backbone interact. energy: -0.553 local terms energy: -136.158393 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -43.229 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: 7 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -460.934566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.934566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.469008 (E_RNA) where: Base-Base interactions energy: -316.232 where: short stacking energy: -142.889 Base-Backbone interact. energy: -0.445 local terms energy: -144.791577 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -42.094 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: 4, replica: 8 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -410.867765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.867765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.991606 (E_RNA) where: Base-Base interactions energy: -280.997 where: short stacking energy: -117.947 Base-Backbone interact. energy: 1.225 local terms energy: -131.219573 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -29.319 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: 116 Temperature: 1.100000 Total energy: -419.499301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.499301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.440099 (E_RNA) where: Base-Base interactions energy: -293.133 where: short stacking energy: -118.211 Base-Backbone interact. energy: 1.093 local terms energy: -129.400055 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -37.620 Dist. restrs. and SS energy: 1.941 (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: 6 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -423.506103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.506103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.384708 (E_RNA) where: Base-Base interactions energy: -281.163 where: short stacking energy: -136.166 Base-Backbone interact. energy: -0.648 local terms energy: -142.573883 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -41.395 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -385.645428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.645428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.941722 (E_RNA) where: Base-Base interactions energy: -263.187 where: short stacking energy: -110.512 Base-Backbone interact. energy: -0.150 local terms energy: -122.604834 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -30.275 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: 8, replica: 1 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -374.460143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.460143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.487875 (E_RNA) where: Base-Base interactions energy: -249.386 where: short stacking energy: -104.264 Base-Backbone interact. energy: -0.437 local terms energy: -126.664625 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -29.459 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -352.799850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.799850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.987798 (E_RNA) where: Base-Base interactions energy: -234.720 where: short stacking energy: -110.097 Base-Backbone interact. energy: -0.266 local terms energy: -118.000962 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -28.675 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -356.255891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.255891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.646713 (E_RNA) where: Base-Base interactions energy: -246.611 where: short stacking energy: -113.843 Base-Backbone interact. energy: -0.587 local terms energy: -109.448724 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -17.308 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -33.537 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: 1, replica: 10 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -481.354475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.354475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.477080 (E_RNA) where: Base-Base interactions energy: -326.622 where: short stacking energy: -142.007 Base-Backbone interact. energy: -0.693 local terms energy: -154.162592 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -41.477 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -466.913835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.913835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.004574 (E_RNA) where: Base-Base interactions energy: -318.907 where: short stacking energy: -132.951 Base-Backbone interact. energy: -1.135 local terms energy: -146.963070 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -40.093 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -477.415389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.415389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.580916 (E_RNA) where: Base-Base interactions energy: -330.844 where: short stacking energy: -150.500 Base-Backbone interact. energy: 0.259 local terms energy: -146.995437 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -42.723 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: 3 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -451.192451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.192451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.620542 (E_RNA) where: Base-Base interactions energy: -302.312 where: short stacking energy: -137.824 Base-Backbone interact. energy: 0.154 local terms energy: -149.462726 where: bonds (distance) C4'-P energy: -32.140 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -40.901 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: 117 Temperature: 1.100000 Total energy: -421.325948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.325948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.445754 (E_RNA) where: Base-Base interactions energy: -288.085 where: short stacking energy: -144.029 Base-Backbone interact. energy: -0.220 local terms energy: -133.141208 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -42.170 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: 2 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -430.653054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.653054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.088134 (E_RNA) where: Base-Base interactions energy: -296.865 where: short stacking energy: -149.912 Base-Backbone interact. energy: -0.012 local terms energy: -134.211085 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -42.789 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: 7, replica: 6 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -409.148417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.148417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.858412 (E_RNA) where: Base-Base interactions energy: -273.245 where: short stacking energy: -128.033 Base-Backbone interact. energy: -0.244 local terms energy: -136.369733 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -42.103 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -381.683826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.683826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.148087 (E_RNA) where: Base-Base interactions energy: -261.750 where: short stacking energy: -115.498 Base-Backbone interact. energy: 0.281 local terms energy: -122.679108 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -34.899 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -377.808941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.808941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.095455 (E_RNA) where: Base-Base interactions energy: -273.576 where: short stacking energy: -115.629 Base-Backbone interact. energy: -0.068 local terms energy: -104.451656 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -7.283 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: -37.826 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: 5 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -362.753204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.753204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.157106 (E_RNA) where: Base-Base interactions energy: -250.720 where: short stacking energy: -106.299 Base-Backbone interact. energy: -0.216 local terms energy: -112.220456 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -33.686 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: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -471.478299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.478299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.726901 (E_RNA) where: Base-Base interactions energy: -319.897 where: short stacking energy: -135.574 Base-Backbone interact. energy: -0.204 local terms energy: -151.625505 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -37.531 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -473.003784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.003784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.300396 (E_RNA) where: Base-Base interactions energy: -327.471 where: short stacking energy: -137.294 Base-Backbone interact. energy: -0.087 local terms energy: -145.741984 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -38.924 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -450.564432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.564432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.251156 (E_RNA) where: Base-Base interactions energy: -309.320 where: short stacking energy: -132.195 Base-Backbone interact. energy: 0.003 local terms energy: -142.933875 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -40.142 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: 4, replica: 3 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -442.976614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.976614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.304490 (E_RNA) where: Base-Base interactions energy: -299.248 where: short stacking energy: -139.002 Base-Backbone interact. energy: -0.346 local terms energy: -143.710109 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -43.666 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: 2 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -419.194327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.194327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.058489 (E_RNA) where: Base-Base interactions energy: -283.039 where: short stacking energy: -134.690 Base-Backbone interact. energy: -0.632 local terms energy: -136.387632 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -45.660 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: 6, replica: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -393.933094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.933094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.641678 (E_RNA) where: Base-Base interactions energy: -263.608 where: short stacking energy: -121.605 Base-Backbone interact. energy: -0.361 local terms energy: -130.671995 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -33.709 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: 7, replica: 1 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -400.134035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.134035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.268902 (E_RNA) where: Base-Base interactions energy: -274.651 where: short stacking energy: -124.209 Base-Backbone interact. energy: -0.228 local terms energy: -125.390037 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -40.357 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: 6 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -369.336232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.336232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.359440 (E_RNA) where: Base-Base interactions energy: -242.247 where: short stacking energy: -108.265 Base-Backbone interact. energy: -0.733 local terms energy: -126.379118 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -28.885 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -373.423135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.423135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.129323 (E_RNA) where: Base-Base interactions energy: -247.821 where: short stacking energy: -100.981 Base-Backbone interact. energy: -0.279 local terms energy: -126.029339 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -31.938 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -357.924298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.924298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.197998 (E_RNA) where: Base-Base interactions energy: -232.760 where: short stacking energy: -110.105 Base-Backbone interact. energy: -0.677 local terms energy: -124.761309 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -32.319 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -465.164416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.164416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.513466 (E_RNA) where: Base-Base interactions energy: -320.892 where: short stacking energy: -130.127 Base-Backbone interact. energy: -0.331 local terms energy: -144.291059 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -34.843 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: 2, replica: 4 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -457.738121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.738121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.351432 (E_RNA) where: Base-Base interactions energy: -312.843 where: short stacking energy: -133.805 Base-Backbone interact. energy: -0.561 local terms energy: -145.947332 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -41.831 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -465.804562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.804562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.882848 (E_RNA) where: Base-Base interactions energy: -323.327 where: short stacking energy: -145.727 Base-Backbone interact. energy: -0.577 local terms energy: -141.978814 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -42.462 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -444.439114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.439114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.654791 (E_RNA) where: Base-Base interactions energy: -300.060 where: short stacking energy: -143.052 Base-Backbone interact. energy: -0.614 local terms energy: -143.980208 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -43.894 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -440.190989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.190989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.567791 (E_RNA) where: Base-Base interactions energy: -303.425 where: short stacking energy: -144.696 Base-Backbone interact. energy: -0.008 local terms energy: -137.135031 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -43.684 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: 6, replica: 1 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -422.300507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.300507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.849432 (E_RNA) where: Base-Base interactions energy: -291.369 where: short stacking energy: -130.524 Base-Backbone interact. energy: -0.101 local terms energy: -131.380219 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -42.790 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: 7, replica: 8 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -390.324878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.324878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.758435 (E_RNA) where: Base-Base interactions energy: -257.005 where: short stacking energy: -123.999 Base-Backbone interact. energy: -0.019 local terms energy: -133.734544 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -39.778 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -401.504251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.504251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.602089 (E_RNA) where: Base-Base interactions energy: -286.721 where: short stacking energy: -119.738 Base-Backbone interact. energy: 0.940 local terms energy: -115.821345 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -35.750 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: 5 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -365.383614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.383614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.301348 (E_RNA) where: Base-Base interactions energy: -246.399 where: short stacking energy: -93.931 Base-Backbone interact. energy: 0.079 local terms energy: -120.982108 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -27.317 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: 10, replica: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -364.214808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.214808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.334463 (E_RNA) where: Base-Base interactions energy: -240.259 where: short stacking energy: -97.540 Base-Backbone interact. energy: -0.100 local terms energy: -124.975598 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -15.860 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -43.051 Dist. restrs. and SS energy: 1.120 (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: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -468.024192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.024192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.249308 (E_RNA) where: Base-Base interactions energy: -327.557 where: short stacking energy: -140.917 Base-Backbone interact. energy: -0.398 local terms energy: -140.293700 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -38.180 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -452.382391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.382391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.422702 (E_RNA) where: Base-Base interactions energy: -317.885 where: short stacking energy: -133.873 Base-Backbone interact. energy: 1.010 local terms energy: -136.548056 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -36.886 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: 3, replica: 3 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -442.860113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.860113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.980779 (E_RNA) where: Base-Base interactions energy: -294.789 where: short stacking energy: -137.752 Base-Backbone interact. energy: -0.162 local terms energy: -148.030312 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -42.756 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -450.288384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.288384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.485889 (E_RNA) where: Base-Base interactions energy: -308.499 where: short stacking energy: -129.650 Base-Backbone interact. energy: -0.440 local terms energy: -141.547078 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -40.352 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: 5, replica: 1 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -428.643076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.643076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.010273 (E_RNA) where: Base-Base interactions energy: -284.544 where: short stacking energy: -135.425 Base-Backbone interact. energy: -2.061 local terms energy: -142.405638 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -40.249 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: 6, replica: 2 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -412.756088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.756088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.056408 (E_RNA) where: Base-Base interactions energy: -297.113 where: short stacking energy: -131.280 Base-Backbone interact. energy: -1.340 local terms energy: -116.603416 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -37.232 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: 7, replica: 8 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -415.259032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.259032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.915782 (E_RNA) where: Base-Base interactions energy: -281.128 where: short stacking energy: -128.897 Base-Backbone interact. energy: -0.302 local terms energy: -134.486414 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -37.276 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: 8, replica: 6 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -391.137393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.137393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.741458 (E_RNA) where: Base-Base interactions energy: -279.589 where: short stacking energy: -118.567 Base-Backbone interact. energy: -0.022 local terms energy: -112.130557 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -30.754 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -393.515737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.515737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.861188 (E_RNA) where: Base-Base interactions energy: -280.453 where: short stacking energy: -137.646 Base-Backbone interact. energy: -0.019 local terms energy: -113.389177 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -40.937 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -342.040089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.040089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.483482 (E_RNA) where: Base-Base interactions energy: -225.934 where: short stacking energy: -104.673 Base-Backbone interact. energy: -0.116 local terms energy: -117.432836 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -32.454 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: 1, replica: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -474.317657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.317657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.392165 (E_RNA) where: Base-Base interactions energy: -327.974 where: short stacking energy: -141.970 Base-Backbone interact. energy: -1.602 local terms energy: -144.815649 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -41.258 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: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -466.332609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.332609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.511883 (E_RNA) where: Base-Base interactions energy: -321.870 where: short stacking energy: -136.956 Base-Backbone interact. energy: -0.451 local terms energy: -144.190417 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -43.003 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: 3 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -436.270238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.270238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.341938 (E_RNA) where: Base-Base interactions energy: -309.382 where: short stacking energy: -150.272 Base-Backbone interact. energy: 0.046 local terms energy: -127.006143 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -40.867 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -453.958740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.958740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.341347 (E_RNA) where: Base-Base interactions energy: -315.111 where: short stacking energy: -136.673 Base-Backbone interact. energy: -0.570 local terms energy: -138.660504 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -37.722 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: 1 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -420.806281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.806281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.253415 (E_RNA) where: Base-Base interactions energy: -279.774 where: short stacking energy: -136.415 Base-Backbone interact. energy: -0.448 local terms energy: -141.030947 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -38.417 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: 8 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -443.003190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.003190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.380305 (E_RNA) where: Base-Base interactions energy: -304.281 where: short stacking energy: -132.154 Base-Backbone interact. energy: -0.846 local terms energy: -138.253722 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -35.650 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: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -423.223325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.223325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.351299 (E_RNA) where: Base-Base interactions energy: -295.955 where: short stacking energy: -135.848 Base-Backbone interact. energy: -0.125 local terms energy: -128.271431 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -13.422 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -45.877 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -363.418693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.418693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.845756 (E_RNA) where: Base-Base interactions energy: -246.063 where: short stacking energy: -123.588 Base-Backbone interact. energy: 0.700 local terms energy: -118.483114 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -38.150 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: 9, replica: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -352.779773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.779773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.912098 (E_RNA) where: Base-Base interactions energy: -245.555 where: short stacking energy: -107.650 Base-Backbone interact. energy: -0.076 local terms energy: -108.281504 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -28.529 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: 10, replica: 5 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -355.473462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.473462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.047404 (E_RNA) where: Base-Base interactions energy: -233.659 where: short stacking energy: -104.879 Base-Backbone interact. energy: 0.310 local terms energy: -122.698431 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -37.261 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -484.154229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.154229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.902168 (E_RNA) where: Base-Base interactions energy: -332.821 where: short stacking energy: -145.602 Base-Backbone interact. energy: -0.114 local terms energy: -151.967962 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -41.398 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: 2, replica: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -458.034275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.034275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.117136 (E_RNA) where: Base-Base interactions energy: -321.293 where: short stacking energy: -131.646 Base-Backbone interact. energy: -0.336 local terms energy: -136.488589 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -38.191 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: 10 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -451.105474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.105474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.126543 (E_RNA) where: Base-Base interactions energy: -312.928 where: short stacking energy: -139.815 Base-Backbone interact. energy: -0.031 local terms energy: -140.167539 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -43.372 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -434.546092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.546092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.607615 (E_RNA) where: Base-Base interactions energy: -299.367 where: short stacking energy: -132.585 Base-Backbone interact. energy: -1.610 local terms energy: -133.631007 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -36.254 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -443.690170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.690170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.143826 (E_RNA) where: Base-Base interactions energy: -290.900 where: short stacking energy: -115.946 Base-Backbone interact. energy: -0.143 local terms energy: -153.100826 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -39.109 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: 6, replica: 8 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -422.578181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.578181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.779042 (E_RNA) where: Base-Base interactions energy: -289.554 where: short stacking energy: -133.436 Base-Backbone interact. energy: -0.003 local terms energy: -133.221831 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -40.663 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: 9 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -384.481795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.481795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.762038 (E_RNA) where: Base-Base interactions energy: -247.122 where: short stacking energy: -126.836 Base-Backbone interact. energy: -0.951 local terms energy: -136.689300 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -40.947 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: 8, replica: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -421.516648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.516648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.918351 (E_RNA) where: Base-Base interactions energy: -284.395 where: short stacking energy: -119.811 Base-Backbone interact. energy: -0.615 local terms energy: -138.908457 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -35.301 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -368.670855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.670855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.668993 (E_RNA) where: Base-Base interactions energy: -246.247 where: short stacking energy: -115.384 Base-Backbone interact. energy: -0.848 local terms energy: -122.573999 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -19.057 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -35.887 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: 10, replica: 6 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -347.049317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.049317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.312860 (E_RNA) where: Base-Base interactions energy: -233.600 where: short stacking energy: -101.643 Base-Backbone interact. energy: 0.255 local terms energy: -114.968105 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -10.023 tors. eta vs tors. theta energy: -27.449 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: 1, replica: 4 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -476.121660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.121660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.259577 (E_RNA) where: Base-Base interactions energy: -331.800 where: short stacking energy: -149.182 Base-Backbone interact. energy: -0.145 local terms energy: -144.315167 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -40.223 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: 10 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -456.503358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.503358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.734998 (E_RNA) where: Base-Base interactions energy: -308.152 where: short stacking energy: -145.900 Base-Backbone interact. energy: -0.009 local terms energy: -148.574649 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -42.615 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: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -460.298932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.298932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.347498 (E_RNA) where: Base-Base interactions energy: -322.747 where: short stacking energy: -134.335 Base-Backbone interact. energy: -1.405 local terms energy: -136.195816 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -39.297 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -430.127222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.127222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.430128 (E_RNA) where: Base-Base interactions energy: -286.442 where: short stacking energy: -126.119 Base-Backbone interact. energy: -1.067 local terms energy: -142.921022 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -39.460 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: 1 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -437.258992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.258992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.867624 (E_RNA) where: Base-Base interactions energy: -315.577 where: short stacking energy: -124.480 Base-Backbone interact. energy: -0.684 local terms energy: -121.606982 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -8.884 tors. eta vs tors. theta energy: -39.742 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: 6, replica: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -420.466719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.466719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.791130 (E_RNA) where: Base-Base interactions energy: -285.408 where: short stacking energy: -133.409 Base-Backbone interact. energy: -0.002 local terms energy: -136.382083 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -41.266 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -395.713038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.713038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.040750 (E_RNA) where: Base-Base interactions energy: -261.718 where: short stacking energy: -110.402 Base-Backbone interact. energy: -0.285 local terms energy: -136.037407 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -33.343 Dist. restrs. and SS energy: 2.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -411.836584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.836584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.526273 (E_RNA) where: Base-Base interactions energy: -286.659 where: short stacking energy: -114.511 Base-Backbone interact. energy: -0.389 local terms energy: -126.478808 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -37.408 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: 5 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -374.322595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.322595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.185040 (E_RNA) where: Base-Base interactions energy: -252.304 where: short stacking energy: -124.030 Base-Backbone interact. energy: -0.065 local terms energy: -123.816192 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -37.579 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -356.582453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.582453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.808138 (E_RNA) where: Base-Base interactions energy: -234.581 where: short stacking energy: -111.849 Base-Backbone interact. energy: -0.687 local terms energy: -121.539742 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -27.582 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: 10 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -468.940634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.940634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.145785 (E_RNA) where: Base-Base interactions energy: -315.432 where: short stacking energy: -150.641 Base-Backbone interact. energy: -0.484 local terms energy: -153.229577 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -45.447 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: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -471.553909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.553909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.719898 (E_RNA) where: Base-Base interactions energy: -317.430 where: short stacking energy: -141.664 Base-Backbone interact. energy: -0.336 local terms energy: -153.953518 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -43.787 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -455.728500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.728500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.992695 (E_RNA) where: Base-Base interactions energy: -311.805 where: short stacking energy: -135.270 Base-Backbone interact. energy: -1.324 local terms energy: -142.863251 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -39.146 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -427.070409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.070409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.109262 (E_RNA) where: Base-Base interactions energy: -286.407 where: short stacking energy: -139.923 Base-Backbone interact. energy: -0.577 local terms energy: -140.124621 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -38.182 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: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -438.198913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.198913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.224597 (E_RNA) where: Base-Base interactions energy: -302.207 where: short stacking energy: -145.337 Base-Backbone interact. energy: 1.235 local terms energy: -140.252882 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -45.000 Dist. restrs. and SS energy: 3.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -437.326332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.326332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.532556 (E_RNA) where: Base-Base interactions energy: -293.025 where: short stacking energy: -136.823 Base-Backbone interact. energy: -0.042 local terms energy: -144.465712 where: bonds (distance) C4'-P energy: -30.885 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -43.172 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: 2 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -409.197088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.197088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.376683 (E_RNA) where: Base-Base interactions energy: -280.600 where: short stacking energy: -118.380 Base-Backbone interact. energy: -0.872 local terms energy: -128.904999 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -37.083 Dist. restrs. and SS energy: 1.180 (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: 9 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -403.060727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.060727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.676654 (E_RNA) where: Base-Base interactions energy: -268.755 where: short stacking energy: -136.924 Base-Backbone interact. energy: -0.079 local terms energy: -135.842314 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -42.092 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: 5 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -378.159282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.159282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.509444 (E_RNA) where: Base-Base interactions energy: -263.620 where: short stacking energy: -126.099 Base-Backbone interact. energy: -0.166 local terms energy: -114.723314 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -18.335 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -37.467 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: 10, replica: 6 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -356.383612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.383612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.983734 (E_RNA) where: Base-Base interactions energy: -230.076 where: short stacking energy: -101.563 Base-Backbone interact. energy: -1.058 local terms energy: -125.850436 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -33.097 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: 1, replica: 10 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -466.790685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.790685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.889942 (E_RNA) where: Base-Base interactions energy: -318.910 where: short stacking energy: -153.570 Base-Backbone interact. energy: -0.618 local terms energy: -147.361993 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -45.525 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: 7 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -458.500807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.500807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.878007 (E_RNA) where: Base-Base interactions energy: -312.624 where: short stacking energy: -136.665 Base-Backbone interact. energy: -0.351 local terms energy: -145.902498 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -40.305 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -474.920447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.920447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.237383 (E_RNA) where: Base-Base interactions energy: -329.257 where: short stacking energy: -141.806 Base-Backbone interact. energy: -0.140 local terms energy: -145.841073 where: bonds (distance) C4'-P energy: -30.961 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -38.578 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -420.817664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.817664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.177103 (E_RNA) where: Base-Base interactions energy: -287.908 where: short stacking energy: -134.332 Base-Backbone interact. energy: -0.466 local terms energy: -132.803206 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -36.230 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: 8 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -446.229333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.229333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.349620 (E_RNA) where: Base-Base interactions energy: -300.628 where: short stacking energy: -134.704 Base-Backbone interact. energy: -0.871 local terms energy: -145.850916 where: bonds (distance) C4'-P energy: -29.892 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -41.359 Dist. restrs. and SS energy: 1.120 (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: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -422.789903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.789903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.832005 (E_RNA) where: Base-Base interactions energy: -288.501 where: short stacking energy: -124.889 Base-Backbone interact. energy: -0.130 local terms energy: -134.201081 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -37.269 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: 125 Temperature: 1.200000 Total energy: -363.703917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.703917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.882338 (E_RNA) where: Base-Base interactions energy: -242.155 where: short stacking energy: -112.607 Base-Backbone interact. energy: -0.032 local terms energy: -121.694825 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -30.598 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -414.031124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.031124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.719717 (E_RNA) where: Base-Base interactions energy: -279.571 where: short stacking energy: -125.034 Base-Backbone interact. energy: -0.111 local terms energy: -135.037744 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -42.377 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: 9, replica: 5 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -376.491264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.491264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.675895 (E_RNA) where: Base-Base interactions energy: -260.585 where: short stacking energy: -126.475 Base-Backbone interact. energy: -0.157 local terms energy: -116.934686 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -18.752 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -37.242 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -353.827261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.827261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.996097 (E_RNA) where: Base-Base interactions energy: -242.431 where: short stacking energy: -117.548 Base-Backbone interact. energy: -0.382 local terms energy: -111.183362 where: bonds (distance) C4'-P energy: -13.585 bonds (distance) P-C4' energy: -15.454 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -31.448 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -456.626028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.626028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.733007 (E_RNA) where: Base-Base interactions energy: -308.558 where: short stacking energy: -142.269 Base-Backbone interact. energy: -0.003 local terms energy: -148.171099 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -43.240 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -456.684607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.684607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.982644 (E_RNA) where: Base-Base interactions energy: -309.262 where: short stacking energy: -140.383 Base-Backbone interact. energy: -0.154 local terms energy: -147.566425 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -43.445 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -456.893111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.893111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.014319 (E_RNA) where: Base-Base interactions energy: -316.317 where: short stacking energy: -134.541 Base-Backbone interact. energy: -0.440 local terms energy: -140.257546 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -39.887 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -428.929951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.929951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.191575 (E_RNA) where: Base-Base interactions energy: -293.935 where: short stacking energy: -120.001 Base-Backbone interact. energy: -0.463 local terms energy: -135.794247 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -39.443 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: 5, replica: 1 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -435.805771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.805771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.657380 (E_RNA) where: Base-Base interactions energy: -292.257 where: short stacking energy: -133.119 Base-Backbone interact. energy: -0.043 local terms energy: -145.357605 where: bonds (distance) C4'-P energy: -30.187 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -42.705 Dist. restrs. and SS energy: 1.852 (S_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: -397.652330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.652330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.003402 (E_RNA) where: Base-Base interactions energy: -276.291 where: short stacking energy: -127.483 Base-Backbone interact. energy: -0.288 local terms energy: -121.424828 where: bonds (distance) C4'-P energy: -13.655 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -35.343 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: 7, replica: 2 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -387.715913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.715913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.753858 (E_RNA) where: Base-Base interactions energy: -271.697 where: short stacking energy: -118.640 Base-Backbone interact. energy: -0.156 local terms energy: -115.901183 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -36.018 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: 126 Temperature: 1.250000 Total energy: -396.759960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.759960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.928710 (E_RNA) where: Base-Base interactions energy: -269.643 where: short stacking energy: -128.343 Base-Backbone interact. energy: -0.398 local terms energy: -126.888073 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -15.271 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -37.335 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -362.716730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.716730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.767591 (E_RNA) where: Base-Base interactions energy: -245.572 where: short stacking energy: -103.178 Base-Backbone interact. energy: -0.204 local terms energy: -118.992273 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -31.554 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: 10, replica: 5 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -364.783232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.783232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.168012 (E_RNA) where: Base-Base interactions energy: -245.282 where: short stacking energy: -103.419 Base-Backbone interact. energy: -0.195 local terms energy: -119.691109 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -28.115 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: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -478.061513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.061513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.059584 (E_RNA) where: Base-Base interactions energy: -332.204 where: short stacking energy: -151.980 Base-Backbone interact. energy: -0.364 local terms energy: -147.491652 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -44.073 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: 2, replica: 10 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -468.974659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.974659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.096052 (E_RNA) where: Base-Base interactions energy: -315.981 where: short stacking energy: -148.899 Base-Backbone interact. energy: -0.041 local terms energy: -153.074959 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -44.099 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: 127 Temperature: 1.000000 Total energy: -452.886551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.886551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.940246 (E_RNA) where: Base-Base interactions energy: -305.142 where: short stacking energy: -143.496 Base-Backbone interact. energy: -0.011 local terms energy: -147.786987 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -44.942 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: 1 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -461.343998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.343998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.127064 (E_RNA) where: Base-Base interactions energy: -323.982 where: short stacking energy: -142.089 Base-Backbone interact. energy: -0.103 local terms energy: -138.041825 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -45.952 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: 5, replica: 3 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -430.033811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.033811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.653239 (E_RNA) where: Base-Base interactions energy: -290.814 where: short stacking energy: -133.725 Base-Backbone interact. energy: -0.374 local terms energy: -140.465329 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -41.112 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: 6, replica: 2 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -405.581537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.581537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.937244 (E_RNA) where: Base-Base interactions energy: -272.467 where: short stacking energy: -121.990 Base-Backbone interact. energy: -0.514 local terms energy: -132.956480 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -32.251 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -394.880030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.880030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.721165 (E_RNA) where: Base-Base interactions energy: -277.570 where: short stacking energy: -124.053 Base-Backbone interact. energy: 0.357 local terms energy: -118.508762 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -32.755 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: 8, replica: 9 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -390.431306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.431306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.097651 (E_RNA) where: Base-Base interactions energy: -264.527 where: short stacking energy: -106.515 Base-Backbone interact. energy: -0.892 local terms energy: -125.678398 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -31.581 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: 9, replica: 6 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -379.032862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.032862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.751094 (E_RNA) where: Base-Base interactions energy: -262.962 where: short stacking energy: -109.168 Base-Backbone interact. energy: -0.486 local terms energy: -117.302588 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -32.671 Dist. restrs. and SS energy: 1.718 (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: 5 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -350.899899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.899899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.803908 (E_RNA) where: Base-Base interactions energy: -246.097 where: short stacking energy: -110.083 Base-Backbone interact. energy: 0.259 local terms energy: -105.965780 where: bonds (distance) C4'-P energy: -15.267 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -24.442 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: 1, replica: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -476.347375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.347375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.623647 (E_RNA) where: Base-Base interactions energy: -336.497 where: short stacking energy: -139.956 Base-Backbone interact. energy: -0.003 local terms energy: -140.123449 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -42.199 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: 2, replica: 10 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -469.775054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.775054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.778743 (E_RNA) where: Base-Base interactions energy: -332.249 where: short stacking energy: -145.716 Base-Backbone interact. energy: -0.568 local terms energy: -136.961311 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -39.137 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -444.199821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.199821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.743564 (E_RNA) where: Base-Base interactions energy: -305.820 where: short stacking energy: -143.286 Base-Backbone interact. energy: -0.167 local terms energy: -139.756819 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -41.465 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -443.476846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.476846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.694685 (E_RNA) where: Base-Base interactions energy: -315.362 where: short stacking energy: -149.009 Base-Backbone interact. energy: -0.008 local terms energy: -128.324366 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -43.747 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: 3 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -421.869228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.869228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.377662 (E_RNA) where: Base-Base interactions energy: -278.443 where: short stacking energy: -132.038 Base-Backbone interact. energy: -0.757 local terms energy: -144.176863 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -41.787 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: 6, replica: 2 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -407.938277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.938277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.280741 (E_RNA) where: Base-Base interactions energy: -283.945 where: short stacking energy: -131.232 Base-Backbone interact. energy: -0.006 local terms energy: -124.329597 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -35.549 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: 7, replica: 8 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -389.473296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.473296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.860113 (E_RNA) where: Base-Base interactions energy: -269.069 where: short stacking energy: -123.234 Base-Backbone interact. energy: -0.020 local terms energy: -121.771247 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -9.507 tors. eta vs tors. theta energy: -35.400 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -421.077428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.077428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.191293 (E_RNA) where: Base-Base interactions energy: -283.227 where: short stacking energy: -138.649 Base-Backbone interact. energy: -0.149 local terms energy: -137.815321 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -16.979 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -44.168 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: 5 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -354.307243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.307243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.601339 (E_RNA) where: Base-Base interactions energy: -237.836 where: short stacking energy: -114.165 Base-Backbone interact. energy: -0.269 local terms energy: -116.496470 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -28.996 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: 10, replica: 6 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -354.129903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.129903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.823367 (E_RNA) where: Base-Base interactions energy: -234.556 where: short stacking energy: -110.395 Base-Backbone interact. energy: -0.489 local terms energy: -119.778477 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -27.885 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -476.219908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.219908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.342307 (E_RNA) where: Base-Base interactions energy: -328.097 where: short stacking energy: -151.690 Base-Backbone interact. energy: -0.340 local terms energy: -149.905456 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -45.198 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -451.320450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.320450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.615039 (E_RNA) where: Base-Base interactions energy: -311.661 where: short stacking energy: -140.285 Base-Backbone interact. energy: -0.483 local terms energy: -140.470540 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -39.698 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -460.842854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.842854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.021064 (E_RNA) where: Base-Base interactions energy: -319.823 where: short stacking energy: -139.836 Base-Backbone interact. energy: -0.042 local terms energy: -141.155811 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -39.372 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: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -438.189765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.189765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.717764 (E_RNA) where: Base-Base interactions energy: -291.913 where: short stacking energy: -149.922 Base-Backbone interact. energy: -0.303 local terms energy: -146.500964 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -45.367 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: 5, replica: 3 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -435.371913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.371913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.942273 (E_RNA) where: Base-Base interactions energy: -292.475 where: short stacking energy: -127.894 Base-Backbone interact. energy: -0.729 local terms energy: -142.738667 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -36.235 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: 2 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -420.195816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.195816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.471253 (E_RNA) where: Base-Base interactions energy: -281.623 where: short stacking energy: -118.042 Base-Backbone interact. energy: -0.160 local terms energy: -138.688162 where: bonds (distance) C4'-P energy: -29.967 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -31.385 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: 8 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -392.686851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.686851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.040702 (E_RNA) where: Base-Base interactions energy: -268.330 where: short stacking energy: -117.725 Base-Backbone interact. energy: -0.066 local terms energy: -125.644584 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -36.699 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -392.819725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.819725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.311532 (E_RNA) where: Base-Base interactions energy: -269.721 where: short stacking energy: -133.218 Base-Backbone interact. energy: -0.368 local terms energy: -123.222550 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -35.135 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: 9, replica: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -375.547622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.547622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.050256 (E_RNA) where: Base-Base interactions energy: -255.906 where: short stacking energy: -114.197 Base-Backbone interact. energy: -0.188 local terms energy: -120.955545 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -29.926 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: 10, replica: 6 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -341.918187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.918187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.248790 (E_RNA) where: Base-Base interactions energy: -222.823 where: short stacking energy: -103.461 Base-Backbone interact. energy: -0.416 local terms energy: -119.009759 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -28.146 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: 1, replica: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -467.144579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.144579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.420782 (E_RNA) where: Base-Base interactions energy: -320.146 where: short stacking energy: -143.912 Base-Backbone interact. energy: -0.003 local terms energy: -148.271597 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -44.753 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -446.919630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.919630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.347312 (E_RNA) where: Base-Base interactions energy: -299.083 where: short stacking energy: -145.284 Base-Backbone interact. energy: -0.028 local terms energy: -148.236256 where: bonds (distance) C4'-P energy: -29.329 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -41.863 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: 3, replica: 10 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -460.948124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.948124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.137206 (E_RNA) where: Base-Base interactions energy: -316.516 where: short stacking energy: -138.229 Base-Backbone interact. energy: -0.670 local terms energy: -143.950850 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -38.453 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: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -445.399379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.399379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.807068 (E_RNA) where: Base-Base interactions energy: -314.092 where: short stacking energy: -127.820 Base-Backbone interact. energy: -0.904 local terms energy: -131.810571 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -40.128 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -430.214815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.214815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.526980 (E_RNA) where: Base-Base interactions energy: -289.925 where: short stacking energy: -130.306 Base-Backbone interact. energy: -0.338 local terms energy: -140.264095 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -39.163 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -422.868474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.868474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.497696 (E_RNA) where: Base-Base interactions energy: -292.299 where: short stacking energy: -133.985 Base-Backbone interact. energy: -0.299 local terms energy: -131.899895 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -38.480 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: 7, replica: 5 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -410.986328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.986328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.209792 (E_RNA) where: Base-Base interactions energy: -275.617 where: short stacking energy: -119.953 Base-Backbone interact. energy: -0.356 local terms energy: -135.236982 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -37.132 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: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -398.053545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.053545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.260745 (E_RNA) where: Base-Base interactions energy: -265.564 where: short stacking energy: -117.719 Base-Backbone interact. energy: -0.033 local terms energy: -132.663488 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -35.841 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: 130 Temperature: 1.300000 Total energy: -349.276963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.276963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.519642 (E_RNA) where: Base-Base interactions energy: -233.787 where: short stacking energy: -112.501 Base-Backbone interact. energy: 2.805 local terms energy: -118.537697 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -17.233 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -36.582 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -367.367611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.367611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.013891 (E_RNA) where: Base-Base interactions energy: -246.744 where: short stacking energy: -111.608 Base-Backbone interact. energy: 1.702 local terms energy: -123.972236 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -35.324 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -468.744692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.744692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.215498 (E_RNA) where: Base-Base interactions energy: -322.440 where: short stacking energy: -146.959 Base-Backbone interact. energy: -0.055 local terms energy: -148.720476 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -45.835 Dist. restrs. and SS energy: 2.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -474.520364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.520364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.771204 (E_RNA) where: Base-Base interactions energy: -324.925 where: short stacking energy: -139.497 Base-Backbone interact. energy: -0.436 local terms energy: -149.410468 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -40.007 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: 3, replica: 1 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -435.886649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.886649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.920733 (E_RNA) where: Base-Base interactions energy: -292.887 where: short stacking energy: -132.372 Base-Backbone interact. energy: -0.196 local terms energy: -142.837943 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -40.792 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -451.314044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.314044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.903370 (E_RNA) where: Base-Base interactions energy: -319.969 where: short stacking energy: -125.903 Base-Backbone interact. energy: -0.094 local terms energy: -131.840398 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -37.292 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: 5, replica: 2 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -418.961825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.961825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.360617 (E_RNA) where: Base-Base interactions energy: -279.970 where: short stacking energy: -128.118 Base-Backbone interact. energy: -0.335 local terms energy: -139.055478 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -37.713 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -404.747465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.747465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.270130 (E_RNA) where: Base-Base interactions energy: -277.693 where: short stacking energy: -131.122 Base-Backbone interact. energy: -0.264 local terms energy: -127.313428 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -29.641 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: 7, replica: 3 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -396.535508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.535508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.620786 (E_RNA) where: Base-Base interactions energy: -276.241 where: short stacking energy: -120.901 Base-Backbone interact. energy: -0.137 local terms energy: -120.243391 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -36.483 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: 6 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -355.961354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.961354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.552815 (E_RNA) where: Base-Base interactions energy: -222.947 where: short stacking energy: -112.901 Base-Backbone interact. energy: -0.986 local terms energy: -133.620077 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -35.343 Dist. restrs. and SS energy: 1.591 (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: 8 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -366.044517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.044517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.818737 (E_RNA) where: Base-Base interactions energy: -246.126 where: short stacking energy: -111.608 Base-Backbone interact. energy: 0.107 local terms energy: -120.799600 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -35.798 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -345.958525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.958525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.507762 (E_RNA) where: Base-Base interactions energy: -231.328 where: short stacking energy: -96.331 Base-Backbone interact. energy: 0.159 local terms energy: -115.338163 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -22.579 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -31.335 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: 132 Temperature: 0.900000 Total energy: -470.618503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.618503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.011001 (E_RNA) where: Base-Base interactions energy: -317.623 where: short stacking energy: -153.219 Base-Backbone interact. energy: -0.006 local terms energy: -154.381109 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -44.791 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -480.780569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.780569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.165752 (E_RNA) where: Base-Base interactions energy: -333.494 where: short stacking energy: -146.089 Base-Backbone interact. energy: -0.406 local terms energy: -147.266240 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -41.534 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -456.560862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.560862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.409800 (E_RNA) where: Base-Base interactions energy: -315.679 where: short stacking energy: -124.828 Base-Backbone interact. energy: -0.651 local terms energy: -141.079172 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -36.052 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -434.860833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.860833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.143507 (E_RNA) where: Base-Base interactions energy: -285.268 where: short stacking energy: -138.507 Base-Backbone interact. energy: -0.637 local terms energy: -149.238702 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -43.685 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: 5 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -435.829733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.829733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.864355 (E_RNA) where: Base-Base interactions energy: -296.422 where: short stacking energy: -143.685 Base-Backbone interact. energy: -0.042 local terms energy: -139.400190 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -41.724 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -393.671477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.671477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.812640 (E_RNA) where: Base-Base interactions energy: -263.895 where: short stacking energy: -112.843 Base-Backbone interact. energy: -0.195 local terms energy: -129.722311 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -30.803 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -379.283247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.283247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.277708 (E_RNA) where: Base-Base interactions energy: -250.920 where: short stacking energy: -121.560 Base-Backbone interact. energy: 0.104 local terms energy: -130.462582 where: bonds (distance) C4'-P energy: -31.971 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -37.514 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: 8, replica: 3 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -432.339851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.339851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.530838 (E_RNA) where: Base-Base interactions energy: -294.255 where: short stacking energy: -131.130 Base-Backbone interact. energy: -0.362 local terms energy: -137.913886 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -39.902 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: 9 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -368.281722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.281722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.107361 (E_RNA) where: Base-Base interactions energy: -248.348 where: short stacking energy: -100.524 Base-Backbone interact. energy: -0.412 local terms energy: -120.346899 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -30.634 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -352.006279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.006279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.071958 (E_RNA) where: Base-Base interactions energy: -245.623 where: short stacking energy: -115.575 Base-Backbone interact. energy: -0.300 local terms energy: -106.148879 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -10.035 tors. eta vs tors. theta energy: -33.068 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: 7 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -470.771690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.771690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.250225 (E_RNA) where: Base-Base interactions energy: -318.038 where: short stacking energy: -151.028 Base-Backbone interact. energy: -0.517 local terms energy: -152.694693 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -33.483 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -46.060 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: 2, replica: 10 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -479.787508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.787508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.501919 (E_RNA) where: Base-Base interactions energy: -322.772 where: short stacking energy: -139.143 Base-Backbone interact. energy: -0.111 local terms energy: -157.619133 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -43.312 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -461.733429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.733429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.817662 (E_RNA) where: Base-Base interactions energy: -318.265 where: short stacking energy: -122.006 Base-Backbone interact. energy: -0.174 local terms energy: -144.378960 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -36.068 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: 4, replica: 1 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -440.684065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.684065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.732185 (E_RNA) where: Base-Base interactions energy: -300.527 where: short stacking energy: -139.494 Base-Backbone interact. energy: -0.119 local terms energy: -142.085800 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -41.246 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: 5, replica: 5 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -435.567045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.567045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.623224 (E_RNA) where: Base-Base interactions energy: -300.138 where: short stacking energy: -140.614 Base-Backbone interact. energy: 1.143 local terms energy: -136.628137 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -38.602 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -391.908914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.908914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.969802 (E_RNA) where: Base-Base interactions energy: -265.575 where: short stacking energy: -121.476 Base-Backbone interact. energy: -0.034 local terms energy: -126.360873 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -28.428 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: 133 Temperature: 1.200000 Total energy: -359.527848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.527848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.447330 (E_RNA) where: Base-Base interactions energy: -248.599 where: short stacking energy: -115.753 Base-Backbone interact. energy: -0.340 local terms energy: -112.508961 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -17.555 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -33.241 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -404.792884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.792884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.894465 (E_RNA) where: Base-Base interactions energy: -270.556 where: short stacking energy: -115.382 Base-Backbone interact. energy: -0.060 local terms energy: -134.278468 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -22.834 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -37.899 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: 9 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -344.129714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.129714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.396852 (E_RNA) where: Base-Base interactions energy: -235.308 where: short stacking energy: -95.955 Base-Backbone interact. energy: 0.635 local terms energy: -110.724578 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -8.888 tors. eta vs tors. theta energy: -28.119 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -343.654988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.654988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.175734 (E_RNA) where: Base-Base interactions energy: -226.663 where: short stacking energy: -105.165 Base-Backbone interact. energy: -0.119 local terms energy: -117.393561 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -27.844 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: 1, replica: 10 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -479.237148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.237148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.516830 (E_RNA) where: Base-Base interactions energy: -328.262 where: short stacking energy: -140.297 Base-Backbone interact. energy: 0.617 local terms energy: -151.871802 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -39.177 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -461.789826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.789826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.996829 (E_RNA) where: Base-Base interactions energy: -312.179 where: short stacking energy: -142.360 Base-Backbone interact. energy: -0.009 local terms energy: -151.808564 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -43.904 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -472.681722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.681722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.912324 (E_RNA) where: Base-Base interactions energy: -326.688 where: short stacking energy: -139.196 Base-Backbone interact. energy: -0.470 local terms energy: -145.754131 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -39.174 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: 1 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -447.393219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.393219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.904941 (E_RNA) where: Base-Base interactions energy: -305.556 where: short stacking energy: -130.020 Base-Backbone interact. energy: 0.679 local terms energy: -144.028163 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -39.442 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -441.042192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.042192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.322925 (E_RNA) where: Base-Base interactions energy: -300.378 where: short stacking energy: -142.395 Base-Backbone interact. energy: -0.651 local terms energy: -140.294490 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -42.237 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: 2 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -388.794641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.794641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.852453 (E_RNA) where: Base-Base interactions energy: -259.891 where: short stacking energy: -117.433 Base-Backbone interact. energy: -0.464 local terms energy: -130.498074 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -33.561 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -415.382516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.382516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.073733 (E_RNA) where: Base-Base interactions energy: -277.461 where: short stacking energy: -124.335 Base-Backbone interact. energy: -0.080 local terms energy: -138.532531 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -38.111 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: 6 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -354.201343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.201343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.752618 (E_RNA) where: Base-Base interactions energy: -239.700 where: short stacking energy: -110.303 Base-Backbone interact. energy: -0.045 local terms energy: -115.007951 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -20.770 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -30.733 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: 9 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -347.965045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.965045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.312525 (E_RNA) where: Base-Base interactions energy: -232.290 where: short stacking energy: -107.883 Base-Backbone interact. energy: 0.086 local terms energy: -116.108222 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -30.923 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -343.532626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.532626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.625603 (E_RNA) where: Base-Base interactions energy: -240.952 where: short stacking energy: -113.846 Base-Backbone interact. energy: -0.159 local terms energy: -103.514674 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -14.989 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -33.163 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -476.746611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.746611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.978349 (E_RNA) where: Base-Base interactions energy: -334.398 where: short stacking energy: -150.494 Base-Backbone interact. energy: -0.335 local terms energy: -142.244992 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -41.896 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -468.945356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.945356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.179463 (E_RNA) where: Base-Base interactions energy: -322.415 where: short stacking energy: -146.974 Base-Backbone interact. energy: -0.504 local terms energy: -146.259878 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -40.626 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: 3, replica: 7 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -461.379801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.379801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.669367 (E_RNA) where: Base-Base interactions energy: -318.129 where: short stacking energy: -148.707 Base-Backbone interact. energy: -0.007 local terms energy: -144.532662 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -48.705 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: 4, replica: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -450.282201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.282201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.574082 (E_RNA) where: Base-Base interactions energy: -310.026 where: short stacking energy: -145.720 Base-Backbone interact. energy: -0.024 local terms energy: -140.523186 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -45.093 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: 1 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -439.142757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.142757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.253409 (E_RNA) where: Base-Base interactions energy: -293.738 where: short stacking energy: -121.737 Base-Backbone interact. energy: -0.553 local terms energy: -144.961807 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -39.847 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: 3 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -430.317592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.317592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.680201 (E_RNA) where: Base-Base interactions energy: -299.709 where: short stacking energy: -136.336 Base-Backbone interact. energy: 0.007 local terms energy: -132.978499 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -38.578 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: 7, replica: 2 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -387.733873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.733873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.693987 (E_RNA) where: Base-Base interactions energy: -260.429 where: short stacking energy: -116.110 Base-Backbone interact. energy: 1.265 local terms energy: -130.530037 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -29.683 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: 8, replica: 9 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -361.681724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.681724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.154167 (E_RNA) where: Base-Base interactions energy: -235.221 where: short stacking energy: -106.242 Base-Backbone interact. energy: -0.095 local terms energy: -126.838070 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -32.177 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: 9, replica: 6 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -345.660877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.660877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.266894 (E_RNA) where: Base-Base interactions energy: -233.238 where: short stacking energy: -116.025 Base-Backbone interact. energy: 2.015 local terms energy: -115.044425 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -26.852 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: 10, replica: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -353.988178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.988178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.181993 (E_RNA) where: Base-Base interactions energy: -247.750 where: short stacking energy: -115.594 Base-Backbone interact. energy: -1.133 local terms energy: -108.298304 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -29.589 Dist. restrs. and SS energy: 3.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -478.548426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.548426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.693702 (E_RNA) where: Base-Base interactions energy: -336.673 where: short stacking energy: -144.991 Base-Backbone interact. energy: -0.748 local terms energy: -141.272386 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -38.479 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -472.106223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.106223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.246937 (E_RNA) where: Base-Base interactions energy: -326.703 where: short stacking energy: -140.603 Base-Backbone interact. energy: -0.234 local terms energy: -145.310107 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -40.095 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -459.731168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.731168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.683526 (E_RNA) where: Base-Base interactions energy: -320.286 where: short stacking energy: -148.372 Base-Backbone interact. energy: -0.436 local terms energy: -140.961585 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -42.537 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: 4, replica: 5 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -447.052073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.052073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.285616 (E_RNA) where: Base-Base interactions energy: -304.759 where: short stacking energy: -146.428 Base-Backbone interact. energy: -0.674 local terms energy: -141.852864 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -43.620 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: 5, replica: 3 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -447.524739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.524739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.733745 (E_RNA) where: Base-Base interactions energy: -299.808 where: short stacking energy: -135.112 Base-Backbone interact. energy: -0.067 local terms energy: -149.858694 where: bonds (distance) C4'-P energy: -30.277 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -44.678 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: 6, replica: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -429.590171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.590171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.800782 (E_RNA) where: Base-Base interactions energy: -296.836 where: short stacking energy: -131.255 Base-Backbone interact. energy: 0.382 local terms energy: -133.346935 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -41.445 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: 2 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -404.985044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.985044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.114545 (E_RNA) where: Base-Base interactions energy: -273.480 where: short stacking energy: -133.014 Base-Backbone interact. energy: -0.017 local terms energy: -131.618129 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -42.844 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: 8, replica: 9 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -375.994066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.994066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.221924 (E_RNA) where: Base-Base interactions energy: -256.762 where: short stacking energy: -114.318 Base-Backbone interact. energy: -0.745 local terms energy: -118.714765 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -31.689 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: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -340.297514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.297514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.972847 (E_RNA) where: Base-Base interactions energy: -229.526 where: short stacking energy: -101.523 Base-Backbone interact. energy: -0.088 local terms energy: -112.358596 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -26.916 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -353.931322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.931322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.978098 (E_RNA) where: Base-Base interactions energy: -235.962 where: short stacking energy: -111.750 Base-Backbone interact. energy: -0.281 local terms energy: -118.735347 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -15.294 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -30.635 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -483.081175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.081175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.383380 (E_RNA) where: Base-Base interactions energy: -336.049 where: short stacking energy: -145.104 Base-Backbone interact. energy: -0.128 local terms energy: -147.206564 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -40.457 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: 2, replica: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -467.552060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.552060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.697601 (E_RNA) where: Base-Base interactions energy: -320.657 where: short stacking energy: -150.838 Base-Backbone interact. energy: -0.281 local terms energy: -148.760019 where: bonds (distance) C4'-P energy: -29.756 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -44.339 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -460.418176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.418176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.536110 (E_RNA) where: Base-Base interactions energy: -315.852 where: short stacking energy: -139.853 Base-Backbone interact. energy: -0.711 local terms energy: -143.972568 where: bonds (distance) C4'-P energy: -29.930 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -40.815 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: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -433.871709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.871709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.143949 (E_RNA) where: Base-Base interactions energy: -300.636 where: short stacking energy: -137.989 Base-Backbone interact. energy: -0.378 local terms energy: -133.129504 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -38.189 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: 5, replica: 3 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -393.913652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.913652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.133311 (E_RNA) where: Base-Base interactions energy: -269.702 where: short stacking energy: -130.568 Base-Backbone interact. energy: -0.030 local terms energy: -124.401522 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -39.483 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -375.643033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.643033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.191878 (E_RNA) where: Base-Base interactions energy: -240.339 where: short stacking energy: -113.512 Base-Backbone interact. energy: 0.272 local terms energy: -136.124805 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -37.132 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: 7, replica: 1 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -413.695173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.695173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.128436 (E_RNA) where: Base-Base interactions energy: -273.950 where: short stacking energy: -131.494 Base-Backbone interact. energy: -0.347 local terms energy: -139.831360 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -36.861 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: 8, replica: 9 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -374.234561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.234561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.030109 (E_RNA) where: Base-Base interactions energy: -256.011 where: short stacking energy: -116.092 Base-Backbone interact. energy: -0.819 local terms energy: -119.199779 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -29.422 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: 8 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -347.319177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.319177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.012945 (E_RNA) where: Base-Base interactions energy: -237.121 where: short stacking energy: -107.265 Base-Backbone interact. energy: 0.393 local terms energy: -111.284612 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -10.433 tors. eta vs tors. theta energy: -34.056 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -355.416062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.416062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.953179 (E_RNA) where: Base-Base interactions energy: -234.711 where: short stacking energy: -111.923 Base-Backbone interact. energy: -0.355 local terms energy: -120.886579 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -36.818 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: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -475.298804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.298804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.601174 (E_RNA) where: Base-Base interactions energy: -329.567 where: short stacking energy: -137.841 Base-Backbone interact. energy: -0.189 local terms energy: -145.844722 where: bonds (distance) C4'-P energy: -29.988 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -39.785 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: 2, replica: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -469.188429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.188429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.243675 (E_RNA) where: Base-Base interactions energy: -320.756 where: short stacking energy: -133.126 Base-Backbone interact. energy: -0.131 local terms energy: -148.357294 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -41.994 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -457.451247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.451247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.713355 (E_RNA) where: Base-Base interactions energy: -313.532 where: short stacking energy: -134.811 Base-Backbone interact. energy: -0.392 local terms energy: -143.789382 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -44.203 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: 4, replica: 10 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -466.425936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.425936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.522266 (E_RNA) where: Base-Base interactions energy: -324.718 where: short stacking energy: -138.099 Base-Backbone interact. energy: 0.766 local terms energy: -142.570259 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -41.450 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -388.991907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.991907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.274459 (E_RNA) where: Base-Base interactions energy: -256.823 where: short stacking energy: -120.897 Base-Backbone interact. energy: -0.142 local terms energy: -132.310353 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -35.501 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -403.169352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.169352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.451488 (E_RNA) where: Base-Base interactions energy: -275.105 where: short stacking energy: -122.997 Base-Backbone interact. energy: -0.083 local terms energy: -129.263825 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -13.503 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -38.415 Dist. restrs. and SS energy: 1.282 (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: 1 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -407.078866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.078866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.394332 (E_RNA) where: Base-Base interactions energy: -268.789 where: short stacking energy: -115.414 Base-Backbone interact. energy: -0.108 local terms energy: -138.497548 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -36.252 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: 9 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -353.425686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.425686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.304238 (E_RNA) where: Base-Base interactions energy: -231.316 where: short stacking energy: -105.228 Base-Backbone interact. energy: -0.469 local terms energy: -122.519546 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -31.097 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -351.625040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.625040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.573299 (E_RNA) where: Base-Base interactions energy: -230.837 where: short stacking energy: -104.029 Base-Backbone interact. energy: -0.454 local terms energy: -122.281912 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -31.607 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -338.576586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.576586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.613147 (E_RNA) where: Base-Base interactions energy: -219.625 where: short stacking energy: -102.504 Base-Backbone interact. energy: -0.423 local terms energy: -119.564721 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -21.212 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -31.434 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -487.316630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.316630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.421860 (E_RNA) where: Base-Base interactions energy: -343.359 where: short stacking energy: -149.689 Base-Backbone interact. energy: -0.206 local terms energy: -143.856641 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -41.528 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: 139 Temperature: 0.950000 Total energy: -471.650113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.650113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.730792 (E_RNA) where: Base-Base interactions energy: -327.190 where: short stacking energy: -136.630 Base-Backbone interact. energy: -0.401 local terms energy: -144.140028 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -41.067 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: 7 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -460.344336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.344336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.382200 (E_RNA) where: Base-Base interactions energy: -309.297 where: short stacking energy: -136.437 Base-Backbone interact. energy: -0.621 local terms energy: -150.464144 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -42.595 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: 10 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -468.440433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.440433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.763578 (E_RNA) where: Base-Base interactions energy: -330.299 where: short stacking energy: -142.529 Base-Backbone interact. energy: -0.119 local terms energy: -138.345639 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -39.266 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: 5, replica: 3 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -382.558685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.558685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.944477 (E_RNA) where: Base-Base interactions energy: -256.580 where: short stacking energy: -117.703 Base-Backbone interact. energy: -1.404 local terms energy: -125.960042 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -32.581 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: 2 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -428.980556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.980556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.240340 (E_RNA) where: Base-Base interactions energy: -303.820 where: short stacking energy: -135.485 Base-Backbone interact. energy: -0.081 local terms energy: -125.339000 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -39.167 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -420.915412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.915412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.462610 (E_RNA) where: Base-Base interactions energy: -282.234 where: short stacking energy: -138.541 Base-Backbone interact. energy: -0.375 local terms energy: -138.854141 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -45.071 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: 6 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -364.618840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.618840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.457238 (E_RNA) where: Base-Base interactions energy: -244.822 where: short stacking energy: -113.071 Base-Backbone interact. energy: 0.963 local terms energy: -122.598180 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -32.539 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: 9, replica: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -352.103673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.103673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.120412 (E_RNA) where: Base-Base interactions energy: -223.537 where: short stacking energy: -96.902 Base-Backbone interact. energy: -0.203 local terms energy: -128.379765 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -31.619 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -346.187622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.187622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.713264 (E_RNA) where: Base-Base interactions energy: -234.396 where: short stacking energy: -107.655 Base-Backbone interact. energy: -0.227 local terms energy: -112.090351 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -29.753 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -480.506476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.506476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.647957 (E_RNA) where: Base-Base interactions energy: -334.144 where: short stacking energy: -143.635 Base-Backbone interact. energy: 1.133 local terms energy: -147.637146 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -41.067 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: 4 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -462.008688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.008688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.569778 (E_RNA) where: Base-Base interactions energy: -332.211 where: short stacking energy: -139.429 Base-Backbone interact. energy: -0.771 local terms energy: -129.587818 where: bonds (distance) C4'-P energy: -14.390 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -36.580 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: 3, replica: 10 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -472.081771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.081771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.167497 (E_RNA) where: Base-Base interactions energy: -317.615 where: short stacking energy: -137.552 Base-Backbone interact. energy: -0.894 local terms energy: -153.659188 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -40.457 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -447.239218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.239218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.530054 (E_RNA) where: Base-Base interactions energy: -303.417 where: short stacking energy: -136.884 Base-Backbone interact. energy: -0.354 local terms energy: -143.759299 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -42.166 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: 2 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -423.721711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.721711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.206696 (E_RNA) where: Base-Base interactions energy: -279.670 where: short stacking energy: -123.010 Base-Backbone interact. energy: -0.171 local terms energy: -144.365916 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -37.274 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: 6, replica: 3 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -400.249266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.249266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.447812 (E_RNA) where: Base-Base interactions energy: -273.216 where: short stacking energy: -111.684 Base-Backbone interact. energy: -0.816 local terms energy: -126.416018 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -28.241 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -414.211689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.211689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.677607 (E_RNA) where: Base-Base interactions energy: -278.006 where: short stacking energy: -140.026 Base-Backbone interact. energy: 0.138 local terms energy: -136.809688 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -41.219 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: 8, replica: 6 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -368.910438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.910438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.882127 (E_RNA) where: Base-Base interactions energy: -253.027 where: short stacking energy: -116.379 Base-Backbone interact. energy: 1.146 local terms energy: -120.000283 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -26.722 Dist. restrs. and SS energy: 2.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -362.821402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.821402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.164997 (E_RNA) where: Base-Base interactions energy: -246.483 where: short stacking energy: -108.567 Base-Backbone interact. energy: -0.055 local terms energy: -116.626355 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -30.235 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -317.668762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.668762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.626617 (E_RNA) where: Base-Base interactions energy: -209.366 where: short stacking energy: -102.597 Base-Backbone interact. energy: -0.203 local terms energy: -110.057536 where: bonds (distance) C4'-P energy: -13.874 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -29.820 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -484.052709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.052709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.235088 (E_RNA) where: Base-Base interactions energy: -330.599 where: short stacking energy: -149.019 Base-Backbone interact. energy: -0.269 local terms energy: -153.367536 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -42.424 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: 10 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -467.755233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.755233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.881162 (E_RNA) where: Base-Base interactions energy: -321.215 where: short stacking energy: -143.233 Base-Backbone interact. energy: -0.022 local terms energy: -146.644268 where: bonds (distance) C4'-P energy: -29.818 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -38.710 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: 4 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -452.812416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.812416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.881629 (E_RNA) where: Base-Base interactions energy: -310.560 where: short stacking energy: -139.603 Base-Backbone interact. energy: -0.272 local terms energy: -142.049392 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -39.233 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: 2 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -436.977134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.977134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.473376 (E_RNA) where: Base-Base interactions energy: -311.672 where: short stacking energy: -141.769 Base-Backbone interact. energy: -0.002 local terms energy: -125.800047 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -41.110 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: 5, replica: 7 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -443.379365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.379365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.491830 (E_RNA) where: Base-Base interactions energy: -301.740 where: short stacking energy: -135.562 Base-Backbone interact. energy: -0.154 local terms energy: -141.597535 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -40.331 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: 6, replica: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -419.413135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.413135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.185417 (E_RNA) where: Base-Base interactions energy: -287.432 where: short stacking energy: -128.041 Base-Backbone interact. energy: -0.196 local terms energy: -133.557247 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -38.469 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: 3 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -402.574355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.574355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.689438 (E_RNA) where: Base-Base interactions energy: -283.837 where: short stacking energy: -140.553 Base-Backbone interact. energy: -0.323 local terms energy: -118.529476 where: bonds (distance) C4'-P energy: -16.321 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -36.040 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: 6 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -376.938714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.938714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.565566 (E_RNA) where: Base-Base interactions energy: -261.852 where: short stacking energy: -129.393 Base-Backbone interact. energy: -0.547 local terms energy: -116.166389 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -10.607 tors. eta vs tors. theta energy: -35.035 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -374.398899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.398899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.505865 (E_RNA) where: Base-Base interactions energy: -252.692 where: short stacking energy: -120.241 Base-Backbone interact. energy: -0.253 local terms energy: -121.561269 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -32.942 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -345.100570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.100570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.437187 (E_RNA) where: Base-Base interactions energy: -227.644 where: short stacking energy: -114.171 Base-Backbone interact. energy: 1.080 local terms energy: -118.872924 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -10.453 tors. eta vs tors. theta energy: -39.181 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: 1, replica: 10 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -467.736847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.736847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.030464 (E_RNA) where: Base-Base interactions energy: -322.746 where: short stacking energy: -135.759 Base-Backbone interact. energy: -0.203 local terms energy: -146.081720 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -39.804 Dist. restrs. and SS energy: 1.294 (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: 5 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -469.730893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.730893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.922768 (E_RNA) where: Base-Base interactions energy: -325.505 where: short stacking energy: -140.309 Base-Backbone interact. energy: -0.063 local terms energy: -144.354549 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -38.932 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: 4 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -451.117523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.117523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.339664 (E_RNA) where: Base-Base interactions energy: -306.718 where: short stacking energy: -146.229 Base-Backbone interact. energy: -0.003 local terms energy: -144.618745 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -43.279 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: 4, replica: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -428.316795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.316795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.660101 (E_RNA) where: Base-Base interactions energy: -298.791 where: short stacking energy: -134.526 Base-Backbone interact. energy: -0.592 local terms energy: -129.276564 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -39.459 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: 5, replica: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -443.046092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.046092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.464674 (E_RNA) where: Base-Base interactions energy: -299.128 where: short stacking energy: -127.591 Base-Backbone interact. energy: -1.647 local terms energy: -142.690630 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -38.234 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: 7 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -428.199458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.199458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.529667 (E_RNA) where: Base-Base interactions energy: -286.741 where: short stacking energy: -144.646 Base-Backbone interact. energy: -0.001 local terms energy: -141.788207 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -42.862 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -366.713120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.713120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.107388 (E_RNA) where: Base-Base interactions energy: -248.603 where: short stacking energy: -117.231 Base-Backbone interact. energy: -0.210 local terms energy: -118.294359 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -32.407 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: 8, replica: 3 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -377.037699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.037699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.297858 (E_RNA) where: Base-Base interactions energy: -252.144 where: short stacking energy: -119.921 Base-Backbone interact. energy: -0.889 local terms energy: -124.265278 where: bonds (distance) C4'-P energy: -14.930 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -35.337 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -347.147490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.147490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.494913 (E_RNA) where: Base-Base interactions energy: -222.603 where: short stacking energy: -113.450 Base-Backbone interact. energy: -1.996 local terms energy: -124.896007 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -30.968 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: 8 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -357.350951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.350951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.531764 (E_RNA) where: Base-Base interactions energy: -238.270 where: short stacking energy: -102.009 Base-Backbone interact. energy: -0.097 local terms energy: -119.165323 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -29.703 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -466.338630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.338630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.897371 (E_RNA) where: Base-Base interactions energy: -329.858 where: short stacking energy: -142.234 Base-Backbone interact. energy: -0.111 local terms energy: -138.928036 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -39.688 Dist. restrs. and SS energy: 2.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -477.308716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.308716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.793287 (E_RNA) where: Base-Base interactions energy: -328.666 where: short stacking energy: -143.817 Base-Backbone interact. energy: -0.621 local terms energy: -148.506757 where: bonds (distance) C4'-P energy: -29.910 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -41.214 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: 3, replica: 4 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -453.752305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.752305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.014667 (E_RNA) where: Base-Base interactions energy: -305.971 where: short stacking energy: -149.029 Base-Backbone interact. energy: -0.110 local terms energy: -147.934234 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -42.240 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: 4, replica: 1 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -452.011625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.011625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.681040 (E_RNA) where: Base-Base interactions energy: -309.479 where: short stacking energy: -127.114 Base-Backbone interact. energy: 0.653 local terms energy: -144.855356 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -39.073 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: 5, replica: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -429.928479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.928479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.073682 (E_RNA) where: Base-Base interactions energy: -288.556 where: short stacking energy: -132.968 Base-Backbone interact. energy: -0.604 local terms energy: -141.913603 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -39.174 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -440.329283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.329283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.875028 (E_RNA) where: Base-Base interactions energy: -309.748 where: short stacking energy: -135.062 Base-Backbone interact. energy: -0.004 local terms energy: -132.123339 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -42.941 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -380.846819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.846819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.220807 (E_RNA) where: Base-Base interactions energy: -252.850 where: short stacking energy: -120.815 Base-Backbone interact. energy: -0.013 local terms energy: -128.357686 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -34.604 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: 3 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -416.913966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.913966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.230108 (E_RNA) where: Base-Base interactions energy: -285.747 where: short stacking energy: -137.118 Base-Backbone interact. energy: -0.214 local terms energy: -133.268237 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -41.142 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: 9, replica: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -321.473641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.473641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.502830 (E_RNA) where: Base-Base interactions energy: -223.433 where: short stacking energy: -97.404 Base-Backbone interact. energy: -0.361 local terms energy: -102.708937 where: bonds (distance) C4'-P energy: -11.613 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -22.581 Dist. restrs. and SS energy: 5.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -360.712497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.712497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.847744 (E_RNA) where: Base-Base interactions energy: -247.463 where: short stacking energy: -110.938 Base-Backbone interact. energy: -0.206 local terms energy: -113.179366 where: bonds (distance) C4'-P energy: -12.842 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -33.970 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -489.203983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.203983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.346122 (E_RNA) where: Base-Base interactions energy: -337.324 where: short stacking energy: -144.720 Base-Backbone interact. energy: -0.108 local terms energy: -151.913832 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -41.935 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: 10 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -468.300606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.300606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.349022 (E_RNA) where: Base-Base interactions energy: -328.184 where: short stacking energy: -149.298 Base-Backbone interact. energy: -1.443 local terms energy: -138.722124 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -41.432 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: 1 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -455.163025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.163025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.737785 (E_RNA) where: Base-Base interactions energy: -311.066 where: short stacking energy: -149.439 Base-Backbone interact. energy: -0.006 local terms energy: -144.665666 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -42.885 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: 4, replica: 4 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -434.300930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.300930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.493582 (E_RNA) where: Base-Base interactions energy: -290.759 where: short stacking energy: -134.924 Base-Backbone interact. energy: -0.002 local terms energy: -143.732096 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -40.268 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -423.252163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.252163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.741945 (E_RNA) where: Base-Base interactions energy: -303.434 where: short stacking energy: -130.808 Base-Backbone interact. energy: 0.838 local terms energy: -123.145960 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -15.697 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -38.647 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: 6, replica: 2 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -434.754103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.754103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.519503 (E_RNA) where: Base-Base interactions energy: -294.159 where: short stacking energy: -145.977 Base-Backbone interact. energy: 3.869 local terms energy: -146.230257 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -44.885 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -415.328628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.328628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.381849 (E_RNA) where: Base-Base interactions energy: -276.883 where: short stacking energy: -129.514 Base-Backbone interact. energy: -0.712 local terms energy: -137.787245 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -38.216 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -375.366410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.366410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.505948 (E_RNA) where: Base-Base interactions energy: -242.615 where: short stacking energy: -112.957 Base-Backbone interact. energy: -0.120 local terms energy: -132.770992 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -36.055 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -372.991321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.991321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.606261 (E_RNA) where: Base-Base interactions energy: -240.075 where: short stacking energy: -99.284 Base-Backbone interact. energy: -0.547 local terms energy: -133.984785 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -35.609 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: 10, replica: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -336.886281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.886281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.997374 (E_RNA) where: Base-Base interactions energy: -228.239 where: short stacking energy: -107.282 Base-Backbone interact. energy: -0.048 local terms energy: -108.710050 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -18.457 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -29.113 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -482.163711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.163711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.364443 (E_RNA) where: Base-Base interactions energy: -332.190 where: short stacking energy: -143.500 Base-Backbone interact. energy: -0.696 local terms energy: -149.477677 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -41.777 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -472.131533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.131533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.165244 (E_RNA) where: Base-Base interactions energy: -337.247 where: short stacking energy: -146.318 Base-Backbone interact. energy: -0.015 local terms energy: -134.903193 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -39.799 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -455.958623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.958623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.116195 (E_RNA) where: Base-Base interactions energy: -304.374 where: short stacking energy: -136.659 Base-Backbone interact. energy: -0.757 local terms energy: -150.985503 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -42.777 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -439.117208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.117208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.295822 (E_RNA) where: Base-Base interactions energy: -309.650 where: short stacking energy: -133.044 Base-Backbone interact. energy: -0.122 local terms energy: -129.523667 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -22.201 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -36.867 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -420.731838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.731838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.039840 (E_RNA) where: Base-Base interactions energy: -285.284 where: short stacking energy: -131.321 Base-Backbone interact. energy: -1.298 local terms energy: -134.458148 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -38.696 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: 3 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -432.294421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.294421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.438496 (E_RNA) where: Base-Base interactions energy: -302.637 where: short stacking energy: -121.351 Base-Backbone interact. energy: -0.217 local terms energy: -129.584923 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -34.753 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -425.988526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.988526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.491630 (E_RNA) where: Base-Base interactions energy: -287.751 where: short stacking energy: -129.967 Base-Backbone interact. energy: -0.001 local terms energy: -139.738993 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -43.171 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: 8, replica: 8 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -390.643468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.643468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.915424 (E_RNA) where: Base-Base interactions energy: -271.263 where: short stacking energy: -112.646 Base-Backbone interact. energy: -0.103 local terms energy: -119.548725 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -38.789 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: 6 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -376.512595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.512595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.233205 (E_RNA) where: Base-Base interactions energy: -248.625 where: short stacking energy: -113.628 Base-Backbone interact. energy: -0.243 local terms energy: -128.364802 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -42.386 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: 10, replica: 9 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -365.907332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.907332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.474320 (E_RNA) where: Base-Base interactions energy: -240.915 where: short stacking energy: -111.144 Base-Backbone interact. energy: 0.220 local terms energy: -126.779251 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -32.264 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -482.013972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.013972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.327914 (E_RNA) where: Base-Base interactions energy: -327.754 where: short stacking energy: -143.625 Base-Backbone interact. energy: -0.068 local terms energy: -154.506046 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -40.487 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: 2, replica: 5 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -480.365043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.365043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.390067 (E_RNA) where: Base-Base interactions energy: -338.731 where: short stacking energy: -148.584 Base-Backbone interact. energy: -0.116 local terms energy: -141.542824 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -41.559 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -460.520313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.520313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.833359 (E_RNA) where: Base-Base interactions energy: -325.039 where: short stacking energy: -145.006 Base-Backbone interact. energy: -0.073 local terms energy: -135.721109 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -42.774 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: 1 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -447.428769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.428769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.825017 (E_RNA) where: Base-Base interactions energy: -302.723 where: short stacking energy: -134.707 Base-Backbone interact. energy: -0.701 local terms energy: -144.401854 where: bonds (distance) C4'-P energy: -30.025 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -43.333 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: 3 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -430.094673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.094673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.275739 (E_RNA) where: Base-Base interactions energy: -289.899 where: short stacking energy: -117.697 Base-Backbone interact. energy: -0.346 local terms energy: -140.030076 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -36.825 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -395.967580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.967580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.041466 (E_RNA) where: Base-Base interactions energy: -272.141 where: short stacking energy: -124.774 Base-Backbone interact. energy: -0.013 local terms energy: -123.887187 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -36.800 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: 146 Temperature: 1.200000 Total energy: -408.009329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.009329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.204319 (E_RNA) where: Base-Base interactions energy: -294.376 where: short stacking energy: -134.741 Base-Backbone interact. energy: -0.086 local terms energy: -113.742620 where: bonds (distance) C4'-P energy: -14.640 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -44.038 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: 8 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -400.512464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.512464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.661194 (E_RNA) where: Base-Base interactions energy: -270.419 where: short stacking energy: -124.692 Base-Backbone interact. energy: -0.438 local terms energy: -129.804278 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -41.419 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -358.305580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.305580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.917119 (E_RNA) where: Base-Base interactions energy: -240.612 where: short stacking energy: -114.850 Base-Backbone interact. energy: -0.960 local terms energy: -117.344805 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -32.184 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -324.900340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.900340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.565279 (E_RNA) where: Base-Base interactions energy: -210.690 where: short stacking energy: -91.044 Base-Backbone interact. energy: -0.053 local terms energy: -115.822602 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -14.376 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -29.557 Dist. restrs. and SS energy: 1.665 (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: 10 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -480.137992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.137992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.151193 (E_RNA) where: Base-Base interactions energy: -328.674 where: short stacking energy: -144.432 Base-Backbone interact. energy: -0.025 local terms energy: -151.451929 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -40.400 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: 147 Temperature: 0.950000 Total energy: -470.927185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.927185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.104090 (E_RNA) where: Base-Base interactions energy: -320.483 where: short stacking energy: -137.868 Base-Backbone interact. energy: -0.433 local terms energy: -150.187709 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -32.519 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -41.696 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: 7 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -466.728411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.728411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.813165 (E_RNA) where: Base-Base interactions energy: -314.974 where: short stacking energy: -133.625 Base-Backbone interact. energy: -0.447 local terms energy: -151.392661 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -38.070 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: 3 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -435.771193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.771193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.143864 (E_RNA) where: Base-Base interactions energy: -310.164 where: short stacking energy: -136.644 Base-Backbone interact. energy: -0.176 local terms energy: -126.803682 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -37.303 Dist. restrs. and SS energy: 1.373 (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: 1 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -422.260213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.260213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.703112 (E_RNA) where: Base-Base interactions energy: -289.215 where: short stacking energy: -133.460 Base-Backbone interact. energy: -0.012 local terms energy: -133.476122 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -41.881 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -391.613105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.613105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.850992 (E_RNA) where: Base-Base interactions energy: -257.369 where: short stacking energy: -125.272 Base-Backbone interact. energy: -0.160 local terms energy: -134.321331 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -39.610 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: 4 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -413.642402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.642402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.156790 (E_RNA) where: Base-Base interactions energy: -268.136 where: short stacking energy: -122.684 Base-Backbone interact. energy: -0.504 local terms energy: -145.516865 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -40.741 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: 8, replica: 8 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -403.213804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.213804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.308017 (E_RNA) where: Base-Base interactions energy: -288.971 where: short stacking energy: -119.422 Base-Backbone interact. energy: -0.396 local terms energy: -114.940774 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -32.924 Dist. restrs. and SS energy: 1.094 (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: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -357.311605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.311605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.622960 (E_RNA) where: Base-Base interactions energy: -245.147 where: short stacking energy: -111.240 Base-Backbone interact. energy: -0.052 local terms energy: -114.424457 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -23.241 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -31.797 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -340.914375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.914375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.369064 (E_RNA) where: Base-Base interactions energy: -228.003 where: short stacking energy: -104.548 Base-Backbone interact. energy: -0.377 local terms energy: -112.989579 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -27.001 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: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -478.760310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.760310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.811318 (E_RNA) where: Base-Base interactions energy: -330.135 where: short stacking energy: -139.939 Base-Backbone interact. energy: -0.312 local terms energy: -148.364645 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -39.589 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -477.367843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.367843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.428786 (E_RNA) where: Base-Base interactions energy: -334.737 where: short stacking energy: -145.031 Base-Backbone interact. energy: -0.093 local terms energy: -142.599047 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -40.607 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -416.492633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.492633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.132179 (E_RNA) where: Base-Base interactions energy: -284.828 where: short stacking energy: -121.656 Base-Backbone interact. energy: -0.581 local terms energy: -132.722859 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -36.420 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: 4, replica: 7 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -443.812506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.812506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.846580 (E_RNA) where: Base-Base interactions energy: -313.919 where: short stacking energy: -123.638 Base-Backbone interact. energy: 0.285 local terms energy: -130.211818 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -37.273 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -433.435542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.435542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.759469 (E_RNA) where: Base-Base interactions energy: -298.369 where: short stacking energy: -142.414 Base-Backbone interact. energy: -0.046 local terms energy: -135.344161 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -42.039 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -402.158707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.158707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.395725 (E_RNA) where: Base-Base interactions energy: -282.564 where: short stacking energy: -128.321 Base-Backbone interact. energy: -0.215 local terms energy: -121.616091 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -37.965 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -398.004282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.004282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.479593 (E_RNA) where: Base-Base interactions energy: -254.925 where: short stacking energy: -128.907 Base-Backbone interact. energy: -1.354 local terms energy: -142.200714 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -40.984 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: 8, replica: 8 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -387.168186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.168186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.610788 (E_RNA) where: Base-Base interactions energy: -262.040 where: short stacking energy: -108.007 Base-Backbone interact. energy: -0.044 local terms energy: -125.526817 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -34.128 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -369.108795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.108795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.259288 (E_RNA) where: Base-Base interactions energy: -251.426 where: short stacking energy: -123.162 Base-Backbone interact. energy: -0.456 local terms energy: -117.376546 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -34.601 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: 6 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -343.128863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.128863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.392121 (E_RNA) where: Base-Base interactions energy: -247.014 where: short stacking energy: -115.623 Base-Backbone interact. energy: -0.150 local terms energy: -96.228227 where: bonds (distance) C4'-P energy: -7.282 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -30.466 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -482.638013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.638013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.879034 (E_RNA) where: Base-Base interactions energy: -334.793 where: short stacking energy: -147.604 Base-Backbone interact. energy: 0.061 local terms energy: -148.146847 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -42.485 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: 10 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -474.824322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.824322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.335142 (E_RNA) where: Base-Base interactions energy: -326.320 where: short stacking energy: -146.918 Base-Backbone interact. energy: -0.904 local terms energy: -148.111650 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -31.913 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -42.777 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: 3, replica: 3 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -443.729268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.729268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.858356 (E_RNA) where: Base-Base interactions energy: -312.122 where: short stacking energy: -132.373 Base-Backbone interact. energy: -0.144 local terms energy: -131.592119 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -35.305 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -439.054836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.054836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.129108 (E_RNA) where: Base-Base interactions energy: -305.196 where: short stacking energy: -133.129 Base-Backbone interact. energy: -0.018 local terms energy: -134.915139 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -39.921 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: 5, replica: 1 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -436.835597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.835597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.114046 (E_RNA) where: Base-Base interactions energy: -295.123 where: short stacking energy: -138.365 Base-Backbone interact. energy: -1.387 local terms energy: -140.604592 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -46.589 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: 4 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -419.627064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.627064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.170052 (E_RNA) where: Base-Base interactions energy: -289.799 where: short stacking energy: -122.155 Base-Backbone interact. energy: 1.422 local terms energy: -131.792484 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -34.596 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -408.665539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.665539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.317878 (E_RNA) where: Base-Base interactions energy: -273.909 where: short stacking energy: -111.865 Base-Backbone interact. energy: -0.079 local terms energy: -136.329730 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -40.721 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: 8, replica: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -378.906096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.906096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.779292 (E_RNA) where: Base-Base interactions energy: -254.951 where: short stacking energy: -126.222 Base-Backbone interact. energy: 3.306 local terms energy: -128.133853 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -37.942 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -362.212099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.212099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.170570 (E_RNA) where: Base-Base interactions energy: -243.274 where: short stacking energy: -106.355 Base-Backbone interact. energy: 0.297 local terms energy: -120.193856 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -31.458 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -364.804172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.804172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.402531 (E_RNA) where: Base-Base interactions energy: -240.666 where: short stacking energy: -114.086 Base-Backbone interact. energy: -0.112 local terms energy: -124.624915 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -21.311 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -36.828 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: 1, replica: 10 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -483.597139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.597139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.711822 (E_RNA) where: Base-Base interactions energy: -328.013 where: short stacking energy: -141.130 Base-Backbone interact. energy: 0.194 local terms energy: -155.892652 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -42.293 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -474.998448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.998448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.170620 (E_RNA) where: Base-Base interactions energy: -330.459 where: short stacking energy: -145.538 Base-Backbone interact. energy: 0.929 local terms energy: -145.640346 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -40.592 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: 3 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -470.855998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.855998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.387108 (E_RNA) where: Base-Base interactions energy: -333.569 where: short stacking energy: -136.231 Base-Backbone interact. energy: -0.232 local terms energy: -137.586289 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -37.429 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: 4, replica: 7 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -450.433800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.433800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.345260 (E_RNA) where: Base-Base interactions energy: -309.983 where: short stacking energy: -138.124 Base-Backbone interact. energy: -0.608 local terms energy: -140.755014 where: bonds (distance) C4'-P energy: -17.052 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -45.000 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -442.463679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.463679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.304427 (E_RNA) where: Base-Base interactions energy: -304.632 where: short stacking energy: -128.345 Base-Backbone interact. energy: -0.060 local terms energy: -139.612924 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -39.407 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -412.697803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.697803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.083285 (E_RNA) where: Base-Base interactions energy: -283.963 where: short stacking energy: -127.794 Base-Backbone interact. energy: -0.471 local terms energy: -128.649197 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -37.410 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: 7, replica: 8 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -415.045575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.045575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.670965 (E_RNA) where: Base-Base interactions energy: -273.754 where: short stacking energy: -126.202 Base-Backbone interact. energy: -0.131 local terms energy: -141.786118 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -37.250 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: 8, replica: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -404.336936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.336936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.777678 (E_RNA) where: Base-Base interactions energy: -268.302 where: short stacking energy: -120.424 Base-Backbone interact. energy: -0.117 local terms energy: -136.358895 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -37.703 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: 150 Temperature: 1.300000 Total energy: -369.555826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.555826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.731497 (E_RNA) where: Base-Base interactions energy: -258.624 where: short stacking energy: -125.031 Base-Backbone interact. energy: 6.866 local terms energy: -117.973620 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -35.267 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: 150 Temperature: 1.350000 Total energy: -363.490258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.490258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.643853 (E_RNA) where: Base-Base interactions energy: -255.717 where: short stacking energy: -116.809 Base-Backbone interact. energy: -0.566 local terms energy: -107.360464 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -20.992 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -30.155 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -473.453739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.453739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.567370 (E_RNA) where: Base-Base interactions energy: -324.632 where: short stacking energy: -133.177 Base-Backbone interact. energy: -0.160 local terms energy: -148.775883 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -41.961 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -468.827925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.827925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.162724 (E_RNA) where: Base-Base interactions energy: -323.686 where: short stacking energy: -144.135 Base-Backbone interact. energy: 0.674 local terms energy: -146.150713 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -40.105 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: 3, replica: 3 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -468.964597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.964597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.284875 (E_RNA) where: Base-Base interactions energy: -325.922 where: short stacking energy: -138.151 Base-Backbone interact. energy: -0.303 local terms energy: -143.059142 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -37.603 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -461.370000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.370000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.202846 (E_RNA) where: Base-Base interactions energy: -321.244 where: short stacking energy: -145.696 Base-Backbone interact. energy: -0.015 local terms energy: -140.944415 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -44.478 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: 5, replica: 7 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -445.675484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.675484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.616004 (E_RNA) where: Base-Base interactions energy: -307.965 where: short stacking energy: -139.477 Base-Backbone interact. energy: -0.197 local terms energy: -139.454039 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -43.061 Dist. restrs. and SS energy: 1.941 (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: 4 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -397.895364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.895364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.175498 (E_RNA) where: Base-Base interactions energy: -274.022 where: short stacking energy: -122.653 Base-Backbone interact. energy: -0.139 local terms energy: -124.013997 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -33.210 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: 8 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -405.619121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.619121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.773583 (E_RNA) where: Base-Base interactions energy: -281.417 where: short stacking energy: -131.254 Base-Backbone interact. energy: -0.284 local terms energy: -124.072248 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -9.122 tors. eta vs tors. theta energy: -41.220 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: 9 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -374.865861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.865861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.493487 (E_RNA) where: Base-Base interactions energy: -257.904 where: short stacking energy: -112.084 Base-Backbone interact. energy: -0.067 local terms energy: -119.522391 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -33.364 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -379.235075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.235075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.570460 (E_RNA) where: Base-Base interactions energy: -260.732 where: short stacking energy: -116.306 Base-Backbone interact. energy: -0.970 local terms energy: -117.869272 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -36.049 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: 6 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -335.179632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.179632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.809948 (E_RNA) where: Base-Base interactions energy: -226.789 where: short stacking energy: -104.200 Base-Backbone interact. energy: 1.077 local terms energy: -110.097883 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -16.017 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -27.482 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: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -485.124517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.124517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.198840 (E_RNA) where: Base-Base interactions energy: -334.286 where: short stacking energy: -149.030 Base-Backbone interact. energy: -0.187 local terms energy: -150.725773 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -43.341 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: 10 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -469.213969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.213969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.300873 (E_RNA) where: Base-Base interactions energy: -320.893 where: short stacking energy: -145.223 Base-Backbone interact. energy: 0.032 local terms energy: -148.439679 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -36.913 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: 3 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -457.473733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.473733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.043972 (E_RNA) where: Base-Base interactions energy: -321.490 where: short stacking energy: -132.073 Base-Backbone interact. energy: -0.373 local terms energy: -136.180357 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -36.165 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: 4, replica: 1 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -455.549766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.549766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.912530 (E_RNA) where: Base-Base interactions energy: -313.797 where: short stacking energy: -137.411 Base-Backbone interact. energy: -0.325 local terms energy: -142.790158 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -42.783 Dist. restrs. and SS energy: 1.363 (S_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: 152 Temperature: 1.100000 Total energy: -433.021488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.021488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.774831 (E_RNA) where: Base-Base interactions energy: -294.963 where: short stacking energy: -130.607 Base-Backbone interact. energy: -0.609 local terms energy: -138.202966 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -42.261 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -402.665932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.665932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.837319 (E_RNA) where: Base-Base interactions energy: -270.049 where: short stacking energy: -118.308 Base-Backbone interact. energy: -0.712 local terms energy: -132.075942 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -35.856 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: 9 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -410.028791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.028791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.134376 (E_RNA) where: Base-Base interactions energy: -284.971 where: short stacking energy: -127.644 Base-Backbone interact. energy: -0.633 local terms energy: -124.529614 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -36.709 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -386.515968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.515968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.213241 (E_RNA) where: Base-Base interactions energy: -259.611 where: short stacking energy: -112.294 Base-Backbone interact. energy: -0.241 local terms energy: -127.360998 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -35.474 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: 9, replica: 2 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -366.960244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.960244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.393502 (E_RNA) where: Base-Base interactions energy: -252.575 where: short stacking energy: -115.729 Base-Backbone interact. energy: -0.108 local terms energy: -114.711149 where: bonds (distance) C4'-P energy: -5.406 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -35.761 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: 6 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -334.713114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.713114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.026899 (E_RNA) where: Base-Base interactions energy: -226.936 where: short stacking energy: -107.818 Base-Backbone interact. energy: -0.133 local terms energy: -107.957731 where: bonds (distance) C4'-P energy: -13.586 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -31.065 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -477.999947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.999947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.194416 (E_RNA) where: Base-Base interactions energy: -330.243 where: short stacking energy: -141.213 Base-Backbone interact. energy: -0.641 local terms energy: -147.309440 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -41.770 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -461.628904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.628904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.831410 (E_RNA) where: Base-Base interactions energy: -322.443 where: short stacking energy: -138.777 Base-Backbone interact. energy: -0.530 local terms energy: -138.857672 where: bonds (distance) C4'-P energy: -29.073 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -36.443 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: 3, replica: 10 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -471.856313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.856313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.904555 (E_RNA) where: Base-Base interactions energy: -324.474 where: short stacking energy: -138.863 Base-Backbone interact. energy: -0.601 local terms energy: -146.829644 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -40.127 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -432.616087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.616087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.263414 (E_RNA) where: Base-Base interactions energy: -301.077 where: short stacking energy: -133.329 Base-Backbone interact. energy: -0.401 local terms energy: -134.784840 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -19.757 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -41.430 Dist. restrs. and SS energy: 3.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -442.365859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.365859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.479298 (E_RNA) where: Base-Base interactions energy: -290.850 where: short stacking energy: -135.739 Base-Backbone interact. energy: -1.046 local terms energy: -150.582805 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -40.741 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: 6, replica: 4 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -419.727859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.727859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.864711 (E_RNA) where: Base-Base interactions energy: -294.682 where: short stacking energy: -133.134 Base-Backbone interact. energy: 0.104 local terms energy: -125.286917 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -35.490 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: 7, replica: 9 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -429.483751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.483751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.651892 (E_RNA) where: Base-Base interactions energy: -293.262 where: short stacking energy: -132.145 Base-Backbone interact. energy: -0.302 local terms energy: -138.088528 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -40.725 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -392.015597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.015597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.071091 (E_RNA) where: Base-Base interactions energy: -267.346 where: short stacking energy: -126.782 Base-Backbone interact. energy: -0.301 local terms energy: -126.423967 where: bonds (distance) C4'-P energy: -29.710 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -36.841 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -351.530864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.530864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.963108 (E_RNA) where: Base-Base interactions energy: -238.552 where: short stacking energy: -113.710 Base-Backbone interact. energy: -0.143 local terms energy: -113.267490 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: -32.595 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: 6 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -353.198390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.198390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.860986 (E_RNA) where: Base-Base interactions energy: -244.910 where: short stacking energy: -107.707 Base-Backbone interact. energy: 0.311 local terms energy: -109.261393 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -21.670 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -28.154 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: 1, replica: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -485.296412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.296412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.406586 (E_RNA) where: Base-Base interactions energy: -330.687 where: short stacking energy: -148.179 Base-Backbone interact. energy: -2.159 local terms energy: -152.560237 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -41.453 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: 3 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -460.958350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.958350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.007448 (E_RNA) where: Base-Base interactions energy: -321.397 where: short stacking energy: -133.606 Base-Backbone interact. energy: -0.531 local terms energy: -139.079692 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -37.165 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -468.103412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.103412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.446360 (E_RNA) where: Base-Base interactions energy: -329.329 where: short stacking energy: -145.169 Base-Backbone interact. energy: -1.318 local terms energy: -137.799826 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -41.721 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: 4, replica: 7 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -430.796278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.796278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.206131 (E_RNA) where: Base-Base interactions energy: -302.468 where: short stacking energy: -124.399 Base-Backbone interact. energy: -0.492 local terms energy: -129.246950 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -36.323 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -434.283804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.283804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.344173 (E_RNA) where: Base-Base interactions energy: -295.130 where: short stacking energy: -134.130 Base-Backbone interact. energy: -0.107 local terms energy: -141.106472 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -46.089 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: 6, replica: 4 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -448.514343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.514343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.857027 (E_RNA) where: Base-Base interactions energy: -304.161 where: short stacking energy: -136.838 Base-Backbone interact. energy: -0.101 local terms energy: -144.594765 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -40.227 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: 9 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -406.789501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.789501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.655679 (E_RNA) where: Base-Base interactions energy: -278.728 where: short stacking energy: -124.107 Base-Backbone interact. energy: -0.243 local terms energy: -128.684604 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -38.883 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: 8, replica: 8 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -396.070327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.070327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.554114 (E_RNA) where: Base-Base interactions energy: -260.991 where: short stacking energy: -100.789 Base-Backbone interact. energy: 0.879 local terms energy: -138.441948 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -34.580 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -357.767828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.767828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.941143 (E_RNA) where: Base-Base interactions energy: -232.694 where: short stacking energy: -110.110 Base-Backbone interact. energy: 0.620 local terms energy: -125.866990 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -27.133 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -365.956745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.956745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.147005 (E_RNA) where: Base-Base interactions energy: -253.697 where: short stacking energy: -129.991 Base-Backbone interact. energy: -0.053 local terms energy: -112.397194 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -35.312 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: 1, replica: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -480.497308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.497308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.769608 (E_RNA) where: Base-Base interactions energy: -332.468 where: short stacking energy: -150.121 Base-Backbone interact. energy: -0.601 local terms energy: -147.700952 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -40.372 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -465.826363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.826363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.020220 (E_RNA) where: Base-Base interactions energy: -322.129 where: short stacking energy: -135.161 Base-Backbone interact. energy: -0.380 local terms energy: -143.510301 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -37.842 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: 3, replica: 10 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -444.469780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.469780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.561896 (E_RNA) where: Base-Base interactions energy: -293.919 where: short stacking energy: -136.875 Base-Backbone interact. energy: -0.238 local terms energy: -150.404550 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -32.314 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -41.571 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: 1 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -432.841045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.841045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.322665 (E_RNA) where: Base-Base interactions energy: -293.472 where: short stacking energy: -119.429 Base-Backbone interact. energy: -0.604 local terms energy: -140.246415 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -37.637 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: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -455.320029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.320029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.488022 (E_RNA) where: Base-Base interactions energy: -317.132 where: short stacking energy: -149.285 Base-Backbone interact. energy: -0.243 local terms energy: -138.112803 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -41.333 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: 9 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -443.071609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.071609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.091606 (E_RNA) where: Base-Base interactions energy: -297.448 where: short stacking energy: -132.322 Base-Backbone interact. energy: -0.905 local terms energy: -145.738820 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -44.501 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -409.839551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.839551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.073693 (E_RNA) where: Base-Base interactions energy: -291.754 where: short stacking energy: -126.684 Base-Backbone interact. energy: -0.134 local terms energy: -120.185663 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -36.535 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -383.380007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.380007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.378456 (E_RNA) where: Base-Base interactions energy: -263.586 where: short stacking energy: -126.459 Base-Backbone interact. energy: -1.306 local terms energy: -120.486639 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -37.198 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: 9, replica: 6 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -370.012441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.012441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.753351 (E_RNA) where: Base-Base interactions energy: -248.930 where: short stacking energy: -112.252 Base-Backbone interact. energy: -0.068 local terms energy: -121.755503 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -32.834 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: 10, replica: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -361.625791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.625791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.959568 (E_RNA) where: Base-Base interactions energy: -244.313 where: short stacking energy: -116.110 Base-Backbone interact. energy: 0.079 local terms energy: -117.725161 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -31.962 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: 3 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -473.375026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.375026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.494616 (E_RNA) where: Base-Base interactions energy: -322.530 where: short stacking energy: -146.225 Base-Backbone interact. energy: -0.005 local terms energy: -150.959596 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -38.026 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: 156 Temperature: 0.950000 Total energy: -482.219638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.219638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.288125 (E_RNA) where: Base-Base interactions energy: -336.481 where: short stacking energy: -144.830 Base-Backbone interact. energy: 0.620 local terms energy: -146.426633 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -39.315 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -446.089235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.089235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.307263 (E_RNA) where: Base-Base interactions energy: -304.520 where: short stacking energy: -137.918 Base-Backbone interact. energy: -0.076 local terms energy: -141.711923 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -44.749 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: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -442.478369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.478369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.601679 (E_RNA) where: Base-Base interactions energy: -313.121 where: short stacking energy: -130.722 Base-Backbone interact. energy: -0.505 local terms energy: -129.976014 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -39.752 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: 5, replica: 9 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -427.648128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.648128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.263197 (E_RNA) where: Base-Base interactions energy: -293.263 where: short stacking energy: -140.751 Base-Backbone interact. energy: 0.736 local terms energy: -136.736415 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -38.456 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -402.355826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.355826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.450360 (E_RNA) where: Base-Base interactions energy: -276.176 where: short stacking energy: -132.688 Base-Backbone interact. energy: -0.076 local terms energy: -126.198347 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -41.247 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: 156 Temperature: 1.200000 Total energy: -381.988596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.988596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.093047 (E_RNA) where: Base-Base interactions energy: -262.660 where: short stacking energy: -123.144 Base-Backbone interact. energy: -0.043 local terms energy: -119.389760 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -38.050 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -371.064707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.064707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.374080 (E_RNA) where: Base-Base interactions energy: -247.886 where: short stacking energy: -117.391 Base-Backbone interact. energy: -0.133 local terms energy: -123.354490 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -33.051 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -373.530201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.530201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.550396 (E_RNA) where: Base-Base interactions energy: -252.989 where: short stacking energy: -121.199 Base-Backbone interact. energy: 0.262 local terms energy: -120.823504 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -32.882 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: 6 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -399.139829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.139829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.596574 (E_RNA) where: Base-Base interactions energy: -273.984 where: short stacking energy: -112.845 Base-Backbone interact. energy: -0.113 local terms energy: -126.499965 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -37.942 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: 1, replica: 3 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -479.416846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.416846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.473791 (E_RNA) where: Base-Base interactions energy: -329.652 where: short stacking energy: -137.516 Base-Backbone interact. energy: 0.635 local terms energy: -150.457108 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -41.647 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -469.967690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.967690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.235478 (E_RNA) where: Base-Base interactions energy: -327.392 where: short stacking energy: -141.208 Base-Backbone interact. energy: -0.136 local terms energy: -142.707340 where: bonds (distance) C4'-P energy: -31.759 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -41.514 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: 3, replica: 10 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -452.451051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.451051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.715462 (E_RNA) where: Base-Base interactions energy: -308.837 where: short stacking energy: -140.773 Base-Backbone interact. energy: 0.817 local terms energy: -145.695063 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -42.169 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: 4, replica: 9 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -435.648684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.648684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.440738 (E_RNA) where: Base-Base interactions energy: -288.026 where: short stacking energy: -138.338 Base-Backbone interact. energy: -0.010 local terms energy: -148.405194 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -39.257 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -438.202731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.202731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.405616 (E_RNA) where: Base-Base interactions energy: -302.471 where: short stacking energy: -137.383 Base-Backbone interact. energy: -0.217 local terms energy: -137.717041 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -42.588 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -399.410049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.410049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.588018 (E_RNA) where: Base-Base interactions energy: -267.323 where: short stacking energy: -137.867 Base-Backbone interact. energy: 0.145 local terms energy: -132.410574 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -36.369 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -393.435066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.435066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.762782 (E_RNA) where: Base-Base interactions energy: -269.927 where: short stacking energy: -122.403 Base-Backbone interact. energy: 1.607 local terms energy: -125.442864 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -35.903 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -408.858935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.858935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.152070 (E_RNA) where: Base-Base interactions energy: -283.801 where: short stacking energy: -127.351 Base-Backbone interact. energy: -1.293 local terms energy: -126.058523 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -41.835 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -362.346184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.346184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.610409 (E_RNA) where: Base-Base interactions energy: -244.844 where: short stacking energy: -119.519 Base-Backbone interact. energy: 1.802 local terms energy: -119.568840 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -29.880 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: 6 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -360.937531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.937531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.991820 (E_RNA) where: Base-Base interactions energy: -255.766 where: short stacking energy: -112.610 Base-Backbone interact. energy: -0.177 local terms energy: -105.048521 where: bonds (distance) C4'-P energy: -9.288 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -31.227 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -477.361453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.361453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.463787 (E_RNA) where: Base-Base interactions energy: -331.182 where: short stacking energy: -138.075 Base-Backbone interact. energy: -0.863 local terms energy: -145.418974 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -40.222 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: 158 Temperature: 0.950000 Total energy: -473.666400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.666400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.845241 (E_RNA) where: Base-Base interactions energy: -327.560 where: short stacking energy: -141.933 Base-Backbone interact. energy: -0.654 local terms energy: -145.631500 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -38.129 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: 10 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -458.445127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.445127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.059615 (E_RNA) where: Base-Base interactions energy: -310.375 where: short stacking energy: -150.778 Base-Backbone interact. energy: -0.001 local terms energy: -149.683521 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -43.810 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: 4, replica: 9 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -428.871637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.871637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.321328 (E_RNA) where: Base-Base interactions energy: -299.209 where: short stacking energy: -127.411 Base-Backbone interact. energy: -0.285 local terms energy: -129.827507 where: bonds (distance) C4'-P energy: -13.087 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -36.787 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: 5, replica: 1 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -442.549375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.549375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.843533 (E_RNA) where: Base-Base interactions energy: -302.985 where: short stacking energy: -133.335 Base-Backbone interact. energy: -0.269 local terms energy: -139.589446 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -39.620 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: 8 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -402.628284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.628284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.953991 (E_RNA) where: Base-Base interactions energy: -263.907 where: short stacking energy: -133.272 Base-Backbone interact. energy: -0.002 local terms energy: -139.045818 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -43.517 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: 4 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -396.098290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.098290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.470716 (E_RNA) where: Base-Base interactions energy: -269.422 where: short stacking energy: -128.296 Base-Backbone interact. energy: -0.055 local terms energy: -126.993718 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -39.569 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -354.510013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.510013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.616463 (E_RNA) where: Base-Base interactions energy: -238.286 where: short stacking energy: -118.896 Base-Backbone interact. energy: -1.219 local terms energy: -115.110877 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -27.464 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -349.009101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.009101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.335261 (E_RNA) where: Base-Base interactions energy: -227.903 where: short stacking energy: -109.816 Base-Backbone interact. energy: -0.364 local terms energy: -121.068899 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -26.813 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: 10, replica: 2 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -366.119554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.119554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.650075 (E_RNA) where: Base-Base interactions energy: -240.633 where: short stacking energy: -101.520 Base-Backbone interact. energy: -0.803 local terms energy: -126.213820 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -35.287 Dist. restrs. and SS energy: 1.531 (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: 5 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -481.067511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.067511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.212062 (E_RNA) where: Base-Base interactions energy: -334.602 where: short stacking energy: -149.490 Base-Backbone interact. energy: -0.282 local terms energy: -146.328137 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -41.222 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -466.519979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.519979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.726250 (E_RNA) where: Base-Base interactions energy: -327.223 where: short stacking energy: -143.765 Base-Backbone interact. energy: -0.189 local terms energy: -139.314884 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -36.625 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: 10 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -460.500078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.500078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.244522 (E_RNA) where: Base-Base interactions energy: -322.818 where: short stacking energy: -150.432 Base-Backbone interact. energy: 0.043 local terms energy: -139.469751 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -44.257 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -441.891435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.891435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.749969 (E_RNA) where: Base-Base interactions energy: -302.188 where: short stacking energy: -139.637 Base-Backbone interact. energy: -0.142 local terms energy: -141.420715 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -44.604 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -431.354113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.354113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.491248 (E_RNA) where: Base-Base interactions energy: -288.772 where: short stacking energy: -126.955 Base-Backbone interact. energy: -0.091 local terms energy: -142.628300 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -40.538 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: 4 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -410.463985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.463985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.196550 (E_RNA) where: Base-Base interactions energy: -281.353 where: short stacking energy: -122.331 Base-Backbone interact. energy: 0.229 local terms energy: -131.072481 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -36.564 Dist. restrs. and SS energy: 1.733 (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: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -362.928191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.928191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.062639 (E_RNA) where: Base-Base interactions energy: -246.517 where: short stacking energy: -109.145 Base-Backbone interact. energy: -0.973 local terms energy: -115.573301 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -6.950 tors. eta vs tors. theta energy: -35.769 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: 6 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -372.500370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.500370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.698805 (E_RNA) where: Base-Base interactions energy: -251.185 where: short stacking energy: -124.714 Base-Backbone interact. energy: -0.690 local terms energy: -120.823445 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -37.225 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -355.074281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.074281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.464917 (E_RNA) where: Base-Base interactions energy: -224.734 where: short stacking energy: -109.819 Base-Backbone interact. energy: -0.281 local terms energy: -131.449117 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -32.169 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: 10, replica: 2 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -349.674608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.674608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.551679 (E_RNA) where: Base-Base interactions energy: -241.573 where: short stacking energy: -104.507 Base-Backbone interact. energy: -0.519 local terms energy: -108.459530 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -20.529 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -26.974 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -481.694429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.694429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.802005 (E_RNA) where: Base-Base interactions energy: -332.662 where: short stacking energy: -144.268 Base-Backbone interact. energy: -0.218 local terms energy: -148.922432 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -40.297 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: 3 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -477.167867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.167867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.380010 (E_RNA) where: Base-Base interactions energy: -327.023 where: short stacking energy: -135.013 Base-Backbone interact. energy: -0.372 local terms energy: -149.985742 where: bonds (distance) C4'-P energy: -30.608 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -36.389 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -452.693288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.693288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.132491 (E_RNA) where: Base-Base interactions energy: -303.070 where: short stacking energy: -140.529 Base-Backbone interact. energy: -0.774 local terms energy: -151.288182 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -43.564 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -441.591471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.591471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.068738 (E_RNA) where: Base-Base interactions energy: -303.474 where: short stacking energy: -144.793 Base-Backbone interact. energy: -0.000 local terms energy: -139.593808 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -44.792 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: 5, replica: 9 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -432.636792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.636792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.787745 (E_RNA) where: Base-Base interactions energy: -295.145 where: short stacking energy: -138.031 Base-Backbone interact. energy: -0.168 local terms energy: -137.475359 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -42.948 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: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -429.826744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.826744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.191044 (E_RNA) where: Base-Base interactions energy: -295.952 where: short stacking energy: -140.176 Base-Backbone interact. energy: -0.141 local terms energy: -134.097672 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -41.579 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: 7, replica: 6 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -392.978994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.978994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.250707 (E_RNA) where: Base-Base interactions energy: -252.696 where: short stacking energy: -117.866 Base-Backbone interact. energy: -0.045 local terms energy: -142.509432 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -39.431 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: 8, replica: 8 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -422.022614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.022614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.143964 (E_RNA) where: Base-Base interactions energy: -282.878 where: short stacking energy: -133.572 Base-Backbone interact. energy: -0.331 local terms energy: -138.935084 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -41.490 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: 2 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -355.043272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.043272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.722604 (E_RNA) where: Base-Base interactions energy: -241.433 where: short stacking energy: -114.262 Base-Backbone interact. energy: 0.215 local terms energy: -115.504310 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -31.414 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -351.895982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.895982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.422592 (E_RNA) where: Base-Base interactions energy: -237.436 where: short stacking energy: -111.263 Base-Backbone interact. energy: -0.149 local terms energy: -114.838179 where: bonds (distance) C4'-P energy: -15.887 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -34.109 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: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -481.682450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.682450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.712306 (E_RNA) where: Base-Base interactions energy: -329.937 where: short stacking energy: -143.884 Base-Backbone interact. energy: -0.304 local terms energy: -151.471131 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -42.877 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -474.768752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.768752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.112187 (E_RNA) where: Base-Base interactions energy: -333.202 where: short stacking energy: -144.674 Base-Backbone interact. energy: -0.995 local terms energy: -140.915711 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -39.043 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: 3, replica: 1 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -441.007645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.007645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.318867 (E_RNA) where: Base-Base interactions energy: -301.883 where: short stacking energy: -131.485 Base-Backbone interact. energy: -0.966 local terms energy: -139.469922 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -45.430 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -441.240493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.240493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.693620 (E_RNA) where: Base-Base interactions energy: -295.377 where: short stacking energy: -141.546 Base-Backbone interact. energy: -0.008 local terms energy: -146.308310 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -46.542 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -447.611836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.611836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.185889 (E_RNA) where: Base-Base interactions energy: -312.850 where: short stacking energy: -129.010 Base-Backbone interact. energy: -0.259 local terms energy: -135.076515 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -40.364 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -389.040694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.040694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.770526 (E_RNA) where: Base-Base interactions energy: -253.766 where: short stacking energy: -107.078 Base-Backbone interact. energy: -0.045 local terms energy: -135.959347 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -40.091 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: 7, replica: 4 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -391.733441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.733441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.095331 (E_RNA) where: Base-Base interactions energy: -262.018 where: short stacking energy: -131.624 Base-Backbone interact. energy: -0.107 local terms energy: -129.971102 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -13.974 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -42.031 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -403.580573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.580573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.064996 (E_RNA) where: Base-Base interactions energy: -277.570 where: short stacking energy: -133.561 Base-Backbone interact. energy: -0.409 local terms energy: -126.085376 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -41.352 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: 9, replica: 2 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -357.216712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.216712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.554053 (E_RNA) where: Base-Base interactions energy: -227.077 where: short stacking energy: -111.765 Base-Backbone interact. energy: -0.241 local terms energy: -130.235829 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -32.622 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: 7 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -345.243408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.243408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.881831 (E_RNA) where: Base-Base interactions energy: -238.944 where: short stacking energy: -107.817 Base-Backbone interact. energy: -0.139 local terms energy: -106.798866 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -23.339 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -29.039 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -475.387991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.387991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.519103 (E_RNA) where: Base-Base interactions energy: -321.819 where: short stacking energy: -135.324 Base-Backbone interact. energy: -0.221 local terms energy: -153.478906 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -42.000 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: 3 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -465.210662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.210662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.626394 (E_RNA) where: Base-Base interactions energy: -330.772 where: short stacking energy: -142.848 Base-Backbone interact. energy: 0.022 local terms energy: -134.876991 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -36.692 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -462.706301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.706301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.781494 (E_RNA) where: Base-Base interactions energy: -323.247 where: short stacking energy: -143.597 Base-Backbone interact. energy: -0.150 local terms energy: -140.384199 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -43.652 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: 4, replica: 1 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -442.197077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.197077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.526004 (E_RNA) where: Base-Base interactions energy: -306.484 where: short stacking energy: -138.827 Base-Backbone interact. energy: -0.017 local terms energy: -137.024981 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -40.220 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: 5, replica: 10 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -433.908127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.908127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.129402 (E_RNA) where: Base-Base interactions energy: -294.109 where: short stacking energy: -122.835 Base-Backbone interact. energy: -0.169 local terms energy: -140.851702 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -36.313 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -433.603059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.603059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.924064 (E_RNA) where: Base-Base interactions energy: -303.700 where: short stacking energy: -129.149 Base-Backbone interact. energy: -0.395 local terms energy: -129.828347 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -34.668 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: 4 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -392.314792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.314792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.361758 (E_RNA) where: Base-Base interactions energy: -265.304 where: short stacking energy: -133.700 Base-Backbone interact. energy: -0.602 local terms energy: -127.456705 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -35.045 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -385.933763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.933763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.252484 (E_RNA) where: Base-Base interactions energy: -261.410 where: short stacking energy: -128.124 Base-Backbone interact. energy: -0.616 local terms energy: -124.227365 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -36.751 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: 9, replica: 7 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -354.249262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.249262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.801613 (E_RNA) where: Base-Base interactions energy: -231.984 where: short stacking energy: -110.589 Base-Backbone interact. energy: -0.700 local terms energy: -122.117236 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -29.256 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: 10, replica: 2 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -365.120653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.120653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.417557 (E_RNA) where: Base-Base interactions energy: -254.378 where: short stacking energy: -120.823 Base-Backbone interact. energy: -0.359 local terms energy: -110.680123 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -31.422 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: 163 Temperature: 0.900000 Total energy: -484.757593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.757593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.901384 (E_RNA) where: Base-Base interactions energy: -332.879 where: short stacking energy: -148.679 Base-Backbone interact. energy: 1.451 local terms energy: -153.472967 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -41.014 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -475.117588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.117588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.624502 (E_RNA) where: Base-Base interactions energy: -325.957 where: short stacking energy: -141.948 Base-Backbone interact. energy: -0.095 local terms energy: -149.572940 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -38.928 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: 3, replica: 9 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -462.305807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.305807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.114276 (E_RNA) where: Base-Base interactions energy: -312.437 where: short stacking energy: -143.628 Base-Backbone interact. energy: -0.167 local terms energy: -150.509835 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -44.898 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: 4, replica: 10 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -444.434726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.434726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.684462 (E_RNA) where: Base-Base interactions energy: -295.983 where: short stacking energy: -133.305 Base-Backbone interact. energy: -0.173 local terms energy: -148.528233 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -44.219 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: 163 Temperature: 1.100000 Total energy: -421.080452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.080452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.833425 (E_RNA) where: Base-Base interactions energy: -290.027 where: short stacking energy: -123.302 Base-Backbone interact. energy: -0.187 local terms energy: -131.619662 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -36.998 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -416.989986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.989986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.150628 (E_RNA) where: Base-Base interactions energy: -279.890 where: short stacking energy: -119.972 Base-Backbone interact. energy: -1.358 local terms energy: -135.903491 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -35.054 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: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -409.399477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.399477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.772097 (E_RNA) where: Base-Base interactions energy: -276.008 where: short stacking energy: -120.862 Base-Backbone interact. energy: -0.523 local terms energy: -133.241100 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -34.066 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: 163 Temperature: 1.250000 Total energy: -376.060263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.060263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.541802 (E_RNA) where: Base-Base interactions energy: -256.501 where: short stacking energy: -129.484 Base-Backbone interact. energy: -0.194 local terms energy: -119.847314 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -36.377 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: 7 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -366.250766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.250766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.875018 (E_RNA) where: Base-Base interactions energy: -244.624 where: short stacking energy: -107.132 Base-Backbone interact. energy: -0.034 local terms energy: -123.216748 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -37.739 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: 10, replica: 2 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -357.348918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.348918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.460496 (E_RNA) where: Base-Base interactions energy: -249.730 where: short stacking energy: -108.375 Base-Backbone interact. energy: 2.299 local terms energy: -111.029935 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -31.419 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: 1, replica: 5 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -476.801607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.801607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.821071 (E_RNA) where: Base-Base interactions energy: -326.952 where: short stacking energy: -143.670 Base-Backbone interact. energy: -0.566 local terms energy: -149.303032 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -41.860 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -475.189338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.189338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.262239 (E_RNA) where: Base-Base interactions energy: -325.119 where: short stacking energy: -134.966 Base-Backbone interact. energy: -0.256 local terms energy: -149.887651 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -37.515 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -447.474451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.474451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.588894 (E_RNA) where: Base-Base interactions energy: -305.094 where: short stacking energy: -142.997 Base-Backbone interact. energy: -0.002 local terms energy: -143.492372 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -42.620 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -452.523958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.523958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.475031 (E_RNA) where: Base-Base interactions energy: -316.841 where: short stacking energy: -149.334 Base-Backbone interact. energy: -0.402 local terms energy: -137.231274 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -43.831 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -444.040228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.040228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.512310 (E_RNA) where: Base-Base interactions energy: -302.275 where: short stacking energy: -140.216 Base-Backbone interact. energy: -0.094 local terms energy: -142.143301 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -47.590 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: 6, replica: 6 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -394.490846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.490846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.528235 (E_RNA) where: Base-Base interactions energy: -270.549 where: short stacking energy: -121.595 Base-Backbone interact. energy: -0.200 local terms energy: -123.779855 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -21.946 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -34.907 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -379.203428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.203428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.477809 (E_RNA) where: Base-Base interactions energy: -258.346 where: short stacking energy: -106.907 Base-Backbone interact. energy: 0.263 local terms energy: -121.395253 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -30.303 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -395.083329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.083329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.330217 (E_RNA) where: Base-Base interactions energy: -270.012 where: short stacking energy: -128.636 Base-Backbone interact. energy: -0.762 local terms energy: -126.555549 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -18.814 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -41.398 Dist. restrs. and SS energy: 2.247 (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: 7 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -381.174345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.174345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.412566 (E_RNA) where: Base-Base interactions energy: -268.179 where: short stacking energy: -123.014 Base-Backbone interact. energy: 0.016 local terms energy: -113.249433 where: bonds (distance) C4'-P energy: -13.023 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -8.959 tors. eta vs tors. theta energy: -41.035 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: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -355.201998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.201998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.456567 (E_RNA) where: Base-Base interactions energy: -248.557 where: short stacking energy: -120.343 Base-Backbone interact. energy: 0.813 local terms energy: -107.711857 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: -33.280 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: 165 Temperature: 0.900000 Total energy: -481.357092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.357092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.990985 (E_RNA) where: Base-Base interactions energy: -337.473 where: short stacking energy: -139.455 Base-Backbone interact. energy: -0.707 local terms energy: -143.810586 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -40.284 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: 2, replica: 3 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -471.314535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.314535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.433633 (E_RNA) where: Base-Base interactions energy: -336.508 where: short stacking energy: -143.791 Base-Backbone interact. energy: -0.267 local terms energy: -134.658845 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -34.862 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -448.026913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.026913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.190371 (E_RNA) where: Base-Base interactions energy: -294.997 where: short stacking energy: -144.030 Base-Backbone interact. energy: -0.462 local terms energy: -152.730576 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -33.029 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -47.368 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: 165 Temperature: 1.050000 Total energy: -444.083657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.083657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.190165 (E_RNA) where: Base-Base interactions energy: -299.281 where: short stacking energy: -138.222 Base-Backbone interact. energy: -1.147 local terms energy: -144.761567 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -44.217 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: 9 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -436.846790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.846790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.177391 (E_RNA) where: Base-Base interactions energy: -299.195 where: short stacking energy: -130.003 Base-Backbone interact. energy: -0.092 local terms energy: -137.890662 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -38.336 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: 8 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -382.978142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.978142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.742442 (E_RNA) where: Base-Base interactions energy: -258.790 where: short stacking energy: -120.442 Base-Backbone interact. energy: -0.803 local terms energy: -124.149819 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -18.984 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -37.750 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -426.381590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.381590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.575520 (E_RNA) where: Base-Base interactions energy: -290.213 where: short stacking energy: -127.540 Base-Backbone interact. energy: -0.027 local terms energy: -136.334922 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -39.566 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: 7 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -378.445935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.445935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.082769 (E_RNA) where: Base-Base interactions energy: -251.433 where: short stacking energy: -120.741 Base-Backbone interact. energy: -0.724 local terms energy: -126.925085 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -32.181 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: 9, replica: 4 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -371.881836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.881836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.005111 (E_RNA) where: Base-Base interactions energy: -250.642 where: short stacking energy: -104.045 Base-Backbone interact. energy: 0.964 local terms energy: -124.326748 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -32.675 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: 10, replica: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -324.905371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.905371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.204957 (E_RNA) where: Base-Base interactions energy: -221.946 where: short stacking energy: -97.596 Base-Backbone interact. energy: -0.113 local terms energy: -104.145389 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -14.214 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -30.575 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: 1, replica: 5 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -477.021777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.021777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.175077 (E_RNA) where: Base-Base interactions energy: -326.617 where: short stacking energy: -136.038 Base-Backbone interact. energy: -0.101 local terms energy: -150.457164 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -40.007 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -467.938585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.938585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.119423 (E_RNA) where: Base-Base interactions energy: -324.297 where: short stacking energy: -137.852 Base-Backbone interact. energy: -0.863 local terms energy: -142.959669 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -39.460 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -452.310002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.310002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.487420 (E_RNA) where: Base-Base interactions energy: -307.355 where: short stacking energy: -141.130 Base-Backbone interact. energy: -0.104 local terms energy: -146.028000 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -42.755 Dist. restrs. and SS energy: 1.177 (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: 10 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -438.305626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.305626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.537021 (E_RNA) where: Base-Base interactions energy: -295.868 where: short stacking energy: -144.764 Base-Backbone interact. energy: 1.706 local terms energy: -144.374932 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -43.581 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -438.413728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.413728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.059323 (E_RNA) where: Base-Base interactions energy: -304.717 where: short stacking energy: -144.245 Base-Backbone interact. energy: 0.904 local terms energy: -137.246102 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -13.723 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -44.180 Dist. restrs. and SS energy: 2.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -412.770655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.770655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.960522 (E_RNA) where: Base-Base interactions energy: -283.273 where: short stacking energy: -120.728 Base-Backbone interact. energy: -0.109 local terms energy: -129.578780 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -20.859 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -36.806 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: 7, replica: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -404.067705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.067705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.191649 (E_RNA) where: Base-Base interactions energy: -270.458 where: short stacking energy: -115.301 Base-Backbone interact. energy: -0.112 local terms energy: -133.621367 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -33.603 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: 7 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -384.454906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.454906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.530580 (E_RNA) where: Base-Base interactions energy: -263.301 where: short stacking energy: -112.524 Base-Backbone interact. energy: -1.217 local terms energy: -120.012322 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -31.082 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -356.280648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.280648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.725499 (E_RNA) where: Base-Base interactions energy: -245.874 where: short stacking energy: -101.570 Base-Backbone interact. energy: -0.887 local terms energy: -109.964553 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -20.715 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -26.054 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: 10, replica: 4 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -351.385845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.385845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.453802 (E_RNA) where: Base-Base interactions energy: -240.400 where: short stacking energy: -112.619 Base-Backbone interact. energy: -0.992 local terms energy: -110.061553 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -28.168 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -471.531884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.531884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.609662 (E_RNA) where: Base-Base interactions energy: -318.773 where: short stacking energy: -130.771 Base-Backbone interact. energy: -0.119 local terms energy: -152.717835 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -41.296 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: 3 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -470.162924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.162924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.464026 (E_RNA) where: Base-Base interactions energy: -327.463 where: short stacking energy: -145.973 Base-Backbone interact. energy: -0.743 local terms energy: -142.257927 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -38.036 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: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -451.377843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.377843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.720766 (E_RNA) where: Base-Base interactions energy: -305.473 where: short stacking energy: -148.303 Base-Backbone interact. energy: 3.005 local terms energy: -149.252939 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -47.007 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: 4, replica: 9 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -447.107007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.107007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.689675 (E_RNA) where: Base-Base interactions energy: -297.873 where: short stacking energy: -131.780 Base-Backbone interact. energy: -0.585 local terms energy: -149.231759 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -45.730 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: 5, replica: 10 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -430.470437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.470437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.584445 (E_RNA) where: Base-Base interactions energy: -289.960 where: short stacking energy: -142.041 Base-Backbone interact. energy: -0.448 local terms energy: -140.177272 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -44.351 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: 6 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -397.489163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.489163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.747327 (E_RNA) where: Base-Base interactions energy: -266.601 where: short stacking energy: -117.529 Base-Backbone interact. energy: -0.262 local terms energy: -130.884723 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -30.843 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: 8 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -402.548385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.548385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.342890 (E_RNA) where: Base-Base interactions energy: -265.130 where: short stacking energy: -129.254 Base-Backbone interact. energy: -0.174 local terms energy: -138.038848 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -38.108 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -390.941878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.941878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.391072 (E_RNA) where: Base-Base interactions energy: -279.701 where: short stacking energy: -126.813 Base-Backbone interact. energy: -0.012 local terms energy: -114.677798 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -36.248 Dist. restrs. and SS energy: 3.449 (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: 2 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -364.202869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.202869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.355888 (E_RNA) where: Base-Base interactions energy: -241.534 where: short stacking energy: -111.757 Base-Backbone interact. energy: -0.612 local terms energy: -122.210087 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -30.166 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -352.804503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.804503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.553699 (E_RNA) where: Base-Base interactions energy: -234.905 where: short stacking energy: -97.691 Base-Backbone interact. energy: -0.382 local terms energy: -118.266670 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -25.980 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -474.079765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.079765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.079765 (E_RNA) where: Base-Base interactions energy: -329.548 where: short stacking energy: -139.242 Base-Backbone interact. energy: -0.635 local terms energy: -143.896477 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -40.323 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -466.726223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.726223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.933363 (E_RNA) where: Base-Base interactions energy: -334.249 where: short stacking energy: -134.777 Base-Backbone interact. energy: -0.334 local terms energy: -132.349698 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -36.683 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -462.325926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.325926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.129624 (E_RNA) where: Base-Base interactions energy: -317.570 where: short stacking energy: -142.586 Base-Backbone interact. energy: -0.167 local terms energy: -146.392126 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -45.166 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -441.191396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.191396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.396566 (E_RNA) where: Base-Base interactions energy: -300.604 where: short stacking energy: -149.208 Base-Backbone interact. energy: -0.911 local terms energy: -139.882163 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -47.239 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -416.449303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.449303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.806554 (E_RNA) where: Base-Base interactions energy: -283.122 where: short stacking energy: -125.751 Base-Backbone interact. energy: -0.083 local terms energy: -133.601389 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -33.951 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -424.802313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.802313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.069507 (E_RNA) where: Base-Base interactions energy: -292.052 where: short stacking energy: -125.133 Base-Backbone interact. energy: 0.876 local terms energy: -133.893144 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -41.581 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -383.573819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.573819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.935432 (E_RNA) where: Base-Base interactions energy: -278.263 where: short stacking energy: -123.243 Base-Backbone interact. energy: -0.575 local terms energy: -105.097838 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -30.270 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -385.728663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.728663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.204357 (E_RNA) where: Base-Base interactions energy: -262.702 where: short stacking energy: -108.608 Base-Backbone interact. energy: 0.261 local terms energy: -123.763851 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -32.561 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: 2 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -344.427698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.427698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.729608 (E_RNA) where: Base-Base interactions energy: -226.225 where: short stacking energy: -105.819 Base-Backbone interact. energy: 0.200 local terms energy: -118.703645 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -29.823 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: 4 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -351.344326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.344326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.419219 (E_RNA) where: Base-Base interactions energy: -231.314 where: short stacking energy: -106.007 Base-Backbone interact. energy: -0.183 local terms energy: -119.922139 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -30.285 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: 1, replica: 5 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -476.729602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.729602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.273838 (E_RNA) where: Base-Base interactions energy: -329.840 where: short stacking energy: -132.679 Base-Backbone interact. energy: -0.153 local terms energy: -148.280786 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -40.991 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -459.308636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.308636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.522967 (E_RNA) where: Base-Base interactions energy: -316.669 where: short stacking energy: -145.512 Base-Backbone interact. energy: -0.019 local terms energy: -142.834814 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -43.466 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: 3 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -471.750958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.750958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.834992 (E_RNA) where: Base-Base interactions energy: -337.696 where: short stacking energy: -137.119 Base-Backbone interact. energy: 3.320 local terms energy: -137.458663 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -34.730 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: 1 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -456.620904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.620904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.182258 (E_RNA) where: Base-Base interactions energy: -307.776 where: short stacking energy: -150.716 Base-Backbone interact. energy: -0.052 local terms energy: -149.354224 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -47.121 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: 6 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -430.848003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.848003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.886017 (E_RNA) where: Base-Base interactions energy: -296.702 where: short stacking energy: -133.971 Base-Backbone interact. energy: -0.524 local terms energy: -133.660525 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -38.316 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -413.261359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.261359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.322357 (E_RNA) where: Base-Base interactions energy: -278.271 where: short stacking energy: -128.197 Base-Backbone interact. energy: -0.504 local terms energy: -134.546560 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -37.167 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: 10 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -378.511294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.511294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.780487 (E_RNA) where: Base-Base interactions energy: -250.538 where: short stacking energy: -121.995 Base-Backbone interact. energy: -0.172 local terms energy: -128.069704 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -34.453 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: 7 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -382.470501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.470501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.899872 (E_RNA) where: Base-Base interactions energy: -249.271 where: short stacking energy: -116.521 Base-Backbone interact. energy: -0.455 local terms energy: -134.173933 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -32.289 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: 9, replica: 2 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -357.037305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.037305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.554265 (E_RNA) where: Base-Base interactions energy: -248.728 where: short stacking energy: -122.359 Base-Backbone interact. energy: -0.250 local terms energy: -108.575955 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -9.606 tors. eta vs tors. theta energy: -35.330 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: 10, replica: 4 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -357.327805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.327805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.383615 (E_RNA) where: Base-Base interactions energy: -239.886 where: short stacking energy: -106.689 Base-Backbone interact. energy: -0.434 local terms energy: -118.064123 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -33.095 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: 9 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -471.322999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.322999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.409297 (E_RNA) where: Base-Base interactions energy: -311.863 where: short stacking energy: -142.171 Base-Backbone interact. energy: -0.494 local terms energy: -159.052538 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -45.175 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: 170 Temperature: 0.950000 Total energy: -470.768771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.768771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.850913 (E_RNA) where: Base-Base interactions energy: -333.978 where: short stacking energy: -148.171 Base-Backbone interact. energy: -0.195 local terms energy: -136.678244 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -37.140 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: 3 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -460.498658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.498658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.881890 (E_RNA) where: Base-Base interactions energy: -321.575 where: short stacking energy: -134.762 Base-Backbone interact. energy: -0.200 local terms energy: -139.106942 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -37.956 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: 4, replica: 1 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -444.139844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.139844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.227399 (E_RNA) where: Base-Base interactions energy: -302.460 where: short stacking energy: -142.030 Base-Backbone interact. energy: -0.005 local terms energy: -141.762507 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -46.663 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -436.829184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.829184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.061703 (E_RNA) where: Base-Base interactions energy: -302.752 where: short stacking energy: -121.384 Base-Backbone interact. energy: -0.235 local terms energy: -134.075345 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -35.606 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: 6 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -412.682054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.682054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.808372 (E_RNA) where: Base-Base interactions energy: -275.834 where: short stacking energy: -123.328 Base-Backbone interact. energy: -0.752 local terms energy: -136.222320 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -33.530 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -36.432 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: 10 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -398.165413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.165413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.636075 (E_RNA) where: Base-Base interactions energy: -273.354 where: short stacking energy: -121.524 Base-Backbone interact. energy: -0.163 local terms energy: -126.119728 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -24.104 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -33.406 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: 8, replica: 7 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -351.252358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.252358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.605351 (E_RNA) where: Base-Base interactions energy: -231.041 where: short stacking energy: -106.835 Base-Backbone interact. energy: -0.313 local terms energy: -120.251412 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -31.511 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: 4 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -355.292057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.292057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.355157 (E_RNA) where: Base-Base interactions energy: -240.468 where: short stacking energy: -113.038 Base-Backbone interact. energy: -0.318 local terms energy: -114.568875 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -14.462 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -32.162 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: 2 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -351.325838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.325838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.578830 (E_RNA) where: Base-Base interactions energy: -234.919 where: short stacking energy: -114.539 Base-Backbone interact. energy: -0.044 local terms energy: -117.615358 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -8.995 tors. eta vs tors. theta energy: -36.529 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -464.866613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.866613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.939757 (E_RNA) where: Base-Base interactions energy: -327.161 where: short stacking energy: -146.047 Base-Backbone interact. energy: 0.194 local terms energy: -137.973381 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -38.854 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: 5 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -474.071163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.071163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.073028 (E_RNA) where: Base-Base interactions energy: -320.403 where: short stacking energy: -145.313 Base-Backbone interact. energy: -0.118 local terms energy: -153.552406 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -40.530 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -461.832082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.832082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.649118 (E_RNA) where: Base-Base interactions energy: -328.164 where: short stacking energy: -136.981 Base-Backbone interact. energy: -0.945 local terms energy: -133.540155 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -35.381 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: 4, replica: 8 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -443.768930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.768930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.875765 (E_RNA) where: Base-Base interactions energy: -305.747 where: short stacking energy: -139.166 Base-Backbone interact. energy: -0.109 local terms energy: -138.019642 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -41.755 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: 1 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -434.941219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.941219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.983083 (E_RNA) where: Base-Base interactions energy: -298.725 where: short stacking energy: -128.257 Base-Backbone interact. energy: -0.389 local terms energy: -135.869618 where: bonds (distance) C4'-P energy: -29.081 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -39.975 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -416.633782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.633782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.068341 (E_RNA) where: Base-Base interactions energy: -278.157 where: short stacking energy: -131.031 Base-Backbone interact. energy: -0.437 local terms energy: -138.473398 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -38.451 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: 7, replica: 6 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -416.044012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.044012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.073136 (E_RNA) where: Base-Base interactions energy: -284.147 where: short stacking energy: -123.789 Base-Backbone interact. energy: -0.580 local terms energy: -132.345451 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -44.245 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: 8, replica: 4 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -369.760424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.760424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.457990 (E_RNA) where: Base-Base interactions energy: -234.098 where: short stacking energy: -118.542 Base-Backbone interact. energy: -0.567 local terms energy: -136.792523 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -38.623 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -351.648880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.648880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.411969 (E_RNA) where: Base-Base interactions energy: -226.759 where: short stacking energy: -112.949 Base-Backbone interact. energy: -0.822 local terms energy: -124.831327 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -30.659 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -342.814501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.814501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.278779 (E_RNA) where: Base-Base interactions energy: -221.951 where: short stacking energy: -93.159 Base-Backbone interact. energy: -2.132 local terms energy: -119.196523 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -20.540 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -28.931 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: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -475.319848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.319848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.419540 (E_RNA) where: Base-Base interactions energy: -328.156 where: short stacking energy: -145.983 Base-Backbone interact. energy: -0.037 local terms energy: -147.226890 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -42.244 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -465.854960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.854960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.192244 (E_RNA) where: Base-Base interactions energy: -325.782 where: short stacking energy: -140.566 Base-Backbone interact. energy: -1.011 local terms energy: -139.399772 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -41.448 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: 3, replica: 3 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -461.363942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.363942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.547002 (E_RNA) where: Base-Base interactions energy: -321.435 where: short stacking energy: -134.500 Base-Backbone interact. energy: -0.108 local terms energy: -140.003914 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -37.673 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: 8 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -451.513842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.513842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.779060 (E_RNA) where: Base-Base interactions energy: -312.882 where: short stacking energy: -137.087 Base-Backbone interact. energy: -0.251 local terms energy: -138.646484 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -37.548 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -436.472169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.472169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.071360 (E_RNA) where: Base-Base interactions energy: -299.542 where: short stacking energy: -136.648 Base-Backbone interact. energy: -1.044 local terms energy: -136.484893 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -44.079 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: 6, replica: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -396.808689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.808689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.138034 (E_RNA) where: Base-Base interactions energy: -266.405 where: short stacking energy: -123.881 Base-Backbone interact. energy: -0.129 local terms energy: -130.604604 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -24.719 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -31.923 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: 7, replica: 4 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -370.081629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.081629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.260306 (E_RNA) where: Base-Base interactions energy: -254.003 where: short stacking energy: -118.475 Base-Backbone interact. energy: -0.161 local terms energy: -117.095725 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -34.228 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: 8, replica: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -406.151316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.151316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.945323 (E_RNA) where: Base-Base interactions energy: -284.092 where: short stacking energy: -130.305 Base-Backbone interact. energy: -0.141 local terms energy: -123.712696 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -15.858 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -41.606 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: 9, replica: 7 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -352.348291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.348291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.431586 (E_RNA) where: Base-Base interactions energy: -235.907 where: short stacking energy: -102.262 Base-Backbone interact. energy: -0.364 local terms energy: -117.160705 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -32.419 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: 10, replica: 2 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -356.522023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.522023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.789780 (E_RNA) where: Base-Base interactions energy: -242.157 where: short stacking energy: -115.263 Base-Backbone interact. energy: -0.375 local terms energy: -114.257560 where: bonds (distance) C4'-P energy: -14.199 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -31.068 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -487.930299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.930299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.204830 (E_RNA) where: Base-Base interactions energy: -336.285 where: short stacking energy: -148.068 Base-Backbone interact. energy: -0.048 local terms energy: -151.871655 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -41.662 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -467.802051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.802051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.940602 (E_RNA) where: Base-Base interactions energy: -332.265 where: short stacking energy: -145.602 Base-Backbone interact. energy: -0.322 local terms energy: -135.353383 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -37.874 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -463.388801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.388801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.007573 (E_RNA) where: Base-Base interactions energy: -313.399 where: short stacking energy: -136.570 Base-Backbone interact. energy: -0.171 local terms energy: -150.437912 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -45.048 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: 4, replica: 1 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -438.925765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.925765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.094568 (E_RNA) where: Base-Base interactions energy: -294.420 where: short stacking energy: -126.026 Base-Backbone interact. energy: -0.541 local terms energy: -144.133260 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -44.231 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: 8 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -436.926230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.926230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.814361 (E_RNA) where: Base-Base interactions energy: -298.525 where: short stacking energy: -122.827 Base-Backbone interact. energy: -0.939 local terms energy: -139.350255 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -36.930 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -402.193020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.193020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.346195 (E_RNA) where: Base-Base interactions energy: -277.159 where: short stacking energy: -116.215 Base-Backbone interact. energy: -0.215 local terms energy: -124.971783 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -29.550 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -383.290614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.290614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.161227 (E_RNA) where: Base-Base interactions energy: -244.961 where: short stacking energy: -107.595 Base-Backbone interact. energy: 0.681 local terms energy: -139.880744 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -34.790 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: 8, replica: 7 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -376.655208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.655208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.936648 (E_RNA) where: Base-Base interactions energy: -261.999 where: short stacking energy: -107.038 Base-Backbone interact. energy: -0.113 local terms energy: -114.824238 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -30.165 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -369.779699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.779699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.042492 (E_RNA) where: Base-Base interactions energy: -250.700 where: short stacking energy: -104.864 Base-Backbone interact. energy: 2.388 local terms energy: -121.730352 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -37.216 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -352.334560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.334560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.636888 (E_RNA) where: Base-Base interactions energy: -240.544 where: short stacking energy: -106.516 Base-Backbone interact. energy: -0.382 local terms energy: -111.710858 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -10.488 tors. eta vs tors. theta energy: -25.795 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: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -484.896159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.896159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.981336 (E_RNA) where: Base-Base interactions energy: -332.849 where: short stacking energy: -145.334 Base-Backbone interact. energy: -0.088 local terms energy: -152.044200 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -41.152 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -477.248311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.248311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.364331 (E_RNA) where: Base-Base interactions energy: -335.300 where: short stacking energy: -144.589 Base-Backbone interact. energy: -0.374 local terms energy: -141.690371 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -39.257 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: 1 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -440.772886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.772886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.161571 (E_RNA) where: Base-Base interactions energy: -294.832 where: short stacking energy: -132.153 Base-Backbone interact. energy: -1.394 local terms energy: -144.936353 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -41.201 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: 4, replica: 9 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -440.463145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.463145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.736647 (E_RNA) where: Base-Base interactions energy: -311.197 where: short stacking energy: -126.655 Base-Backbone interact. energy: -0.106 local terms energy: -129.433441 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -41.377 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: 174 Temperature: 1.100000 Total energy: -443.083467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.083467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.379808 (E_RNA) where: Base-Base interactions energy: -311.174 where: short stacking energy: -121.081 Base-Backbone interact. energy: -0.642 local terms energy: -131.564701 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -33.972 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -370.865575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.865575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.958608 (E_RNA) where: Base-Base interactions energy: -242.659 where: short stacking energy: -115.146 Base-Backbone interact. energy: -1.752 local terms energy: -126.546995 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -37.001 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -408.516022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.516022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.622843 (E_RNA) where: Base-Base interactions energy: -275.288 where: short stacking energy: -121.431 Base-Backbone interact. energy: 1.077 local terms energy: -136.412077 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -36.149 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -369.632307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.632307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.183238 (E_RNA) where: Base-Base interactions energy: -244.801 where: short stacking energy: -109.949 Base-Backbone interact. energy: 0.133 local terms energy: -125.515754 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -34.773 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: 2 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -363.872307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.872307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.356029 (E_RNA) where: Base-Base interactions energy: -236.052 where: short stacking energy: -97.782 Base-Backbone interact. energy: -1.160 local terms energy: -127.143550 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -20.276 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -32.488 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -372.540798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.540798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.485067 (E_RNA) where: Base-Base interactions energy: -264.028 where: short stacking energy: -110.894 Base-Backbone interact. energy: -0.876 local terms energy: -109.580391 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -31.866 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -483.065032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.065032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.186693 (E_RNA) where: Base-Base interactions energy: -334.882 where: short stacking energy: -144.237 Base-Backbone interact. energy: -0.214 local terms energy: -148.091332 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -40.931 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -456.734063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.734063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.042838 (E_RNA) where: Base-Base interactions energy: -313.555 where: short stacking energy: -141.808 Base-Backbone interact. energy: -0.420 local terms energy: -143.067764 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -44.354 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: 3 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -464.423712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.423712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.794416 (E_RNA) where: Base-Base interactions energy: -325.935 where: short stacking energy: -136.313 Base-Backbone interact. energy: -0.628 local terms energy: -138.231677 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -37.973 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: 8 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -456.521166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.521166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.717581 (E_RNA) where: Base-Base interactions energy: -318.988 where: short stacking energy: -132.805 Base-Backbone interact. energy: -0.686 local terms energy: -137.043274 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -37.404 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: 5, replica: 9 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -434.062107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.062107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.378547 (E_RNA) where: Base-Base interactions energy: -292.401 where: short stacking energy: -125.938 Base-Backbone interact. energy: -0.573 local terms energy: -141.404881 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -38.958 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: 4 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -414.253332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.253332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.615417 (E_RNA) where: Base-Base interactions energy: -283.834 where: short stacking energy: -125.665 Base-Backbone interact. energy: -0.038 local terms energy: -130.743074 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -40.434 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -377.491018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.491018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.611106 (E_RNA) where: Base-Base interactions energy: -250.383 where: short stacking energy: -121.203 Base-Backbone interact. energy: -0.617 local terms energy: -126.610743 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -34.190 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -377.899038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.899038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.380101 (E_RNA) where: Base-Base interactions energy: -260.754 where: short stacking energy: -127.965 Base-Backbone interact. energy: -0.337 local terms energy: -117.289426 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -36.011 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: 9, replica: 7 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -359.098320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.098320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.528495 (E_RNA) where: Base-Base interactions energy: -232.156 where: short stacking energy: -111.313 Base-Backbone interact. energy: -0.304 local terms energy: -127.068494 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -33.179 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: 10, replica: 6 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -376.038617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.038617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.304009 (E_RNA) where: Base-Base interactions energy: -280.124 where: short stacking energy: -119.866 Base-Backbone interact. energy: -0.041 local terms energy: -96.138643 where: bonds (distance) C4'-P energy: -5.018 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -9.953 tors. eta vs tors. theta energy: -38.457 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: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -467.413029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.413029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.602671 (E_RNA) where: Base-Base interactions energy: -311.375 where: short stacking energy: -143.827 Base-Backbone interact. energy: -0.021 local terms energy: -156.206787 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -44.370 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: 176 Temperature: 0.950000 Total energy: -464.534910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.534910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.644493 (E_RNA) where: Base-Base interactions energy: -322.590 where: short stacking energy: -143.039 Base-Backbone interact. energy: -0.356 local terms energy: -141.697981 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -39.200 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: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -460.799591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.799591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.994151 (E_RNA) where: Base-Base interactions energy: -315.579 where: short stacking energy: -130.437 Base-Backbone interact. energy: -1.275 local terms energy: -144.140148 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -37.050 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: 4, replica: 3 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -447.894755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.894755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.142129 (E_RNA) where: Base-Base interactions energy: -311.830 where: short stacking energy: -136.980 Base-Backbone interact. energy: -0.671 local terms energy: -135.640260 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -38.539 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: 9 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -430.056161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.056161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.544601 (E_RNA) where: Base-Base interactions energy: -288.836 where: short stacking energy: -135.054 Base-Backbone interact. energy: -1.183 local terms energy: -140.525113 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -40.912 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: 6, replica: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -406.144238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.144238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.517284 (E_RNA) where: Base-Base interactions energy: -284.624 where: short stacking energy: -129.799 Base-Backbone interact. energy: -0.698 local terms energy: -123.196160 where: bonds (distance) C4'-P energy: -15.648 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -41.027 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -380.719608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.719608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.969843 (E_RNA) where: Base-Base interactions energy: -254.068 where: short stacking energy: -122.657 Base-Backbone interact. energy: -0.294 local terms energy: -126.607936 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -32.893 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -360.429460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.429460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.405438 (E_RNA) where: Base-Base interactions energy: -241.150 where: short stacking energy: -98.425 Base-Backbone interact. energy: -0.320 local terms energy: -120.935430 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -29.781 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -373.795133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.795133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.707949 (E_RNA) where: Base-Base interactions energy: -262.798 where: short stacking energy: -112.610 Base-Backbone interact. energy: -0.971 local terms energy: -110.939493 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -30.433 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: 10, replica: 7 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -360.892111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.892111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.463434 (E_RNA) where: Base-Base interactions energy: -249.452 where: short stacking energy: -109.813 Base-Backbone interact. energy: -0.880 local terms energy: -111.131222 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -31.479 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -469.957894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.957894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.071046 (E_RNA) where: Base-Base interactions energy: -312.617 where: short stacking energy: -151.240 Base-Backbone interact. energy: 1.070 local terms energy: -158.523949 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -45.879 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -469.378383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.378383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.625874 (E_RNA) where: Base-Base interactions energy: -326.946 where: short stacking energy: -139.574 Base-Backbone interact. energy: -0.942 local terms energy: -141.737922 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -38.847 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -457.558746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.558746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.595023 (E_RNA) where: Base-Base interactions energy: -318.073 where: short stacking energy: -135.314 Base-Backbone interact. energy: -0.632 local terms energy: -138.890231 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -40.865 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: 3 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -453.721589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.721589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.097725 (E_RNA) where: Base-Base interactions energy: -326.191 where: short stacking energy: -142.838 Base-Backbone interact. energy: -0.432 local terms energy: -127.475263 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -36.926 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: 9 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -428.958192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.958192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.124193 (E_RNA) where: Base-Base interactions energy: -301.398 where: short stacking energy: -135.064 Base-Backbone interact. energy: -0.218 local terms energy: -128.507898 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -41.482 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: 6, replica: 2 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -386.652347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.652347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.801894 (E_RNA) where: Base-Base interactions energy: -258.173 where: short stacking energy: -132.779 Base-Backbone interact. energy: -0.725 local terms energy: -127.904234 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -41.391 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -367.421995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.421995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.770285 (E_RNA) where: Base-Base interactions energy: -233.949 where: short stacking energy: -109.911 Base-Backbone interact. energy: -0.937 local terms energy: -132.884748 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -28.600 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: 177 Temperature: 1.250000 Total energy: -412.795932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.795932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.261763 (E_RNA) where: Base-Base interactions energy: -282.069 where: short stacking energy: -122.996 Base-Backbone interact. energy: -0.533 local terms energy: -132.659957 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -37.795 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: 9, replica: 6 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -346.474823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.474823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.441087 (E_RNA) where: Base-Base interactions energy: -238.562 where: short stacking energy: -110.496 Base-Backbone interact. energy: 0.238 local terms energy: -109.117542 where: bonds (distance) C4'-P energy: -10.136 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -36.583 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -353.026613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.026613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.440487 (E_RNA) where: Base-Base interactions energy: -232.538 where: short stacking energy: -115.787 Base-Backbone interact. energy: -0.446 local terms energy: -120.456806 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -33.944 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -475.062078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.062078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.268319 (E_RNA) where: Base-Base interactions energy: -317.593 where: short stacking energy: -159.251 Base-Backbone interact. energy: -0.607 local terms energy: -157.068356 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -47.044 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -474.743558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.743558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.155892 (E_RNA) where: Base-Base interactions energy: -335.296 where: short stacking energy: -135.404 Base-Backbone interact. energy: -0.522 local terms energy: -139.337775 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -37.053 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: 3 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -468.573717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.573717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.661000 (E_RNA) where: Base-Base interactions energy: -327.119 where: short stacking energy: -140.860 Base-Backbone interact. energy: -0.735 local terms energy: -140.807150 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -36.339 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: 178 Temperature: 1.050000 Total energy: -458.128239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.128239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.162210 (E_RNA) where: Base-Base interactions energy: -313.586 where: short stacking energy: -130.681 Base-Backbone interact. energy: -0.618 local terms energy: -143.957969 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -37.084 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -446.167750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.167750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.436537 (E_RNA) where: Base-Base interactions energy: -294.946 where: short stacking energy: -144.657 Base-Backbone interact. energy: -0.000 local terms energy: -151.490232 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -46.220 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -391.843784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.843784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.092152 (E_RNA) where: Base-Base interactions energy: -268.806 where: short stacking energy: -121.342 Base-Backbone interact. energy: -0.737 local terms energy: -122.549102 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -35.092 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -410.302416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.302416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.358903 (E_RNA) where: Base-Base interactions energy: -289.532 where: short stacking energy: -128.221 Base-Backbone interact. energy: -0.492 local terms energy: -122.334955 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -9.732 tors. eta vs tors. theta energy: -34.845 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: 8, replica: 4 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -369.955365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.955365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.046829 (E_RNA) where: Base-Base interactions energy: -249.108 where: short stacking energy: -117.854 Base-Backbone interact. energy: -0.102 local terms energy: -121.836871 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -34.915 Dist. restrs. and SS energy: 1.091 (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: 7 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -354.360755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.360755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.422083 (E_RNA) where: Base-Base interactions energy: -236.937 where: short stacking energy: -118.525 Base-Backbone interact. energy: -0.707 local terms energy: -116.778151 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -32.306 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -323.991339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.991339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.937394 (E_RNA) where: Base-Base interactions energy: -216.626 where: short stacking energy: -93.187 Base-Backbone interact. energy: -0.066 local terms energy: -108.245975 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -16.753 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -27.317 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: 179 Temperature: 0.900000 Total energy: -480.919390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.919390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.296995 (E_RNA) where: Base-Base interactions energy: -322.107 where: short stacking energy: -162.898 Base-Backbone interact. energy: -0.124 local terms energy: -159.065909 where: bonds (distance) C4'-P energy: -30.001 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -46.812 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: 8 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -486.209750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.209750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.335276 (E_RNA) where: Base-Base interactions energy: -339.120 where: short stacking energy: -146.257 Base-Backbone interact. energy: 1.426 local terms energy: -148.641129 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -38.891 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: 3 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -462.825767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.825767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.127091 (E_RNA) where: Base-Base interactions energy: -319.525 where: short stacking energy: -137.643 Base-Backbone interact. energy: -0.629 local terms energy: -142.973073 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -36.994 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -448.528799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.528799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.258223 (E_RNA) where: Base-Base interactions energy: -307.483 where: short stacking energy: -137.111 Base-Backbone interact. energy: -0.003 local terms energy: -141.771877 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -41.771 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: 5, replica: 5 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -446.248735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.248735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.770969 (E_RNA) where: Base-Base interactions energy: -295.566 where: short stacking energy: -129.061 Base-Backbone interact. energy: -0.142 local terms energy: -151.062796 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -42.277 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: 6, replica: 2 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -404.644174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.644174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.052741 (E_RNA) where: Base-Base interactions energy: -268.542 where: short stacking energy: -130.427 Base-Backbone interact. energy: -0.010 local terms energy: -136.500529 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -39.244 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: 179 Temperature: 1.200000 Total energy: -401.573015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.573015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.005386 (E_RNA) where: Base-Base interactions energy: -262.230 where: short stacking energy: -117.925 Base-Backbone interact. energy: -0.024 local terms energy: -139.751037 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -38.613 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: 179 Temperature: 1.250000 Total energy: -367.233979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.233979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.534448 (E_RNA) where: Base-Base interactions energy: -251.718 where: short stacking energy: -121.143 Base-Backbone interact. energy: 3.874 local terms energy: -119.690238 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -31.271 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -364.845410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.845410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.940133 (E_RNA) where: Base-Base interactions energy: -242.595 where: short stacking energy: -116.478 Base-Backbone interact. energy: -0.119 local terms energy: -124.225778 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -31.019 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -361.422525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.422525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.587553 (E_RNA) where: Base-Base interactions energy: -241.896 where: short stacking energy: -118.436 Base-Backbone interact. energy: -0.500 local terms energy: -121.191768 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -22.850 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -36.424 Dist. restrs. and SS energy: 2.165 (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: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -468.742545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.742545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.742545 (E_RNA) where: Base-Base interactions energy: -312.398 where: short stacking energy: -154.249 Base-Backbone interact. energy: -0.046 local terms energy: -156.298789 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -46.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -471.467676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.467676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.503288 (E_RNA) where: Base-Base interactions energy: -332.396 where: short stacking energy: -143.220 Base-Backbone interact. energy: -0.887 local terms energy: -138.220705 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -36.665 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -456.544828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.544828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.597801 (E_RNA) where: Base-Base interactions energy: -314.549 where: short stacking energy: -125.181 Base-Backbone interact. energy: -0.867 local terms energy: -141.182358 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -39.042 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -445.198141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.198141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.393429 (E_RNA) where: Base-Base interactions energy: -297.923 where: short stacking energy: -148.228 Base-Backbone interact. energy: -0.016 local terms energy: -147.454657 where: bonds (distance) C4'-P energy: -30.903 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -44.166 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: 180 Temperature: 1.100000 Total energy: -442.185836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.185836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.555598 (E_RNA) where: Base-Base interactions energy: -305.045 where: short stacking energy: -127.324 Base-Backbone interact. energy: 0.026 local terms energy: -137.536825 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -40.419 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -382.836866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.836866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.079062 (E_RNA) where: Base-Base interactions energy: -254.766 where: short stacking energy: -122.406 Base-Backbone interact. energy: -0.075 local terms energy: -128.237885 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -34.908 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: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -426.039525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.039525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.224136 (E_RNA) where: Base-Base interactions energy: -294.687 where: short stacking energy: -123.911 Base-Backbone interact. energy: 0.299 local terms energy: -131.835775 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -34.564 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -350.573789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.573789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.531942 (E_RNA) where: Base-Base interactions energy: -251.592 where: short stacking energy: -114.670 Base-Backbone interact. energy: -0.727 local terms energy: -99.212496 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -8.118 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -33.513 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -356.421146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.421146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.625831 (E_RNA) where: Base-Base interactions energy: -244.262 where: short stacking energy: -113.625 Base-Backbone interact. energy: -0.317 local terms energy: -112.046724 where: bonds (distance) C4'-P energy: -12.565 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -32.000 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -339.249459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.249459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.808746 (E_RNA) where: Base-Base interactions energy: -221.956 where: short stacking energy: -104.757 Base-Backbone interact. energy: -0.983 local terms energy: -116.870503 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -29.812 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: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -472.106850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.106850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.240977 (E_RNA) where: Base-Base interactions energy: -315.222 where: short stacking energy: -154.948 Base-Backbone interact. energy: -0.722 local terms energy: -156.296927 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -44.488 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: 2, replica: 3 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -472.476734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.476734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.643116 (E_RNA) where: Base-Base interactions energy: -328.988 where: short stacking energy: -144.417 Base-Backbone interact. energy: -0.912 local terms energy: -142.743447 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -38.537 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -458.538292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.538292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.727062 (E_RNA) where: Base-Base interactions energy: -328.469 where: short stacking energy: -137.775 Base-Backbone interact. energy: -0.356 local terms energy: -129.902484 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -36.993 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: 9 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -447.797267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.797267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.395283 (E_RNA) where: Base-Base interactions energy: -293.235 where: short stacking energy: -140.651 Base-Backbone interact. energy: -0.984 local terms energy: -154.176407 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -42.689 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -431.394999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.394999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.605615 (E_RNA) where: Base-Base interactions energy: -297.095 where: short stacking energy: -145.899 Base-Backbone interact. energy: -0.283 local terms energy: -134.227418 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -43.881 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: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -436.192060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.192060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.004314 (E_RNA) where: Base-Base interactions energy: -313.757 where: short stacking energy: -128.478 Base-Backbone interact. energy: -0.415 local terms energy: -122.832190 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -39.281 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: 7, replica: 2 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -386.028598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.028598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.342873 (E_RNA) where: Base-Base interactions energy: -258.338 where: short stacking energy: -117.965 Base-Backbone interact. energy: -0.053 local terms energy: -127.952216 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -37.368 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: 6 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -360.859702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.859702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.974055 (E_RNA) where: Base-Base interactions energy: -239.578 where: short stacking energy: -103.100 Base-Backbone interact. energy: -0.709 local terms energy: -120.686813 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -31.079 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: 7 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -329.178979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.178979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.495280 (E_RNA) where: Base-Base interactions energy: -210.177 where: short stacking energy: -88.630 Base-Backbone interact. energy: -0.447 local terms energy: -118.870605 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -27.969 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: 4 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -355.304613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.304613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.623075 (E_RNA) where: Base-Base interactions energy: -240.468 where: short stacking energy: -112.466 Base-Backbone interact. energy: 0.140 local terms energy: -115.294882 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -25.603 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: 3 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -480.989253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.989253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.095433 (E_RNA) where: Base-Base interactions energy: -330.096 where: short stacking energy: -137.802 Base-Backbone interact. energy: -0.723 local terms energy: -150.276844 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -33.433 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -39.142 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: 1 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -462.451118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.451118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.662966 (E_RNA) where: Base-Base interactions energy: -313.769 where: short stacking energy: -142.592 Base-Backbone interact. energy: -0.009 local terms energy: -148.884931 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -42.478 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -457.315716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.315716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.477965 (E_RNA) where: Base-Base interactions energy: -313.549 where: short stacking energy: -133.329 Base-Backbone interact. energy: -0.604 local terms energy: -143.325786 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -36.283 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: 9 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -445.964841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.964841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.505651 (E_RNA) where: Base-Base interactions energy: -315.112 where: short stacking energy: -133.376 Base-Backbone interact. energy: 0.162 local terms energy: -131.555644 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -40.320 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -456.351440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.351440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.393045 (E_RNA) where: Base-Base interactions energy: -312.256 where: short stacking energy: -137.904 Base-Backbone interact. energy: 0.159 local terms energy: -144.295758 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -37.912 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -416.076050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.076050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.205068 (E_RNA) where: Base-Base interactions energy: -285.114 where: short stacking energy: -125.909 Base-Backbone interact. energy: 0.618 local terms energy: -132.709447 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -42.228 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: 7, replica: 6 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -397.133671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.133671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.048023 (E_RNA) where: Base-Base interactions energy: -272.769 where: short stacking energy: -130.768 Base-Backbone interact. energy: -0.255 local terms energy: -125.024459 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -22.566 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -37.354 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: 8, replica: 2 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -373.752296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.752296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.311171 (E_RNA) where: Base-Base interactions energy: -255.717 where: short stacking energy: -108.789 Base-Backbone interact. energy: -0.669 local terms energy: -118.924883 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -38.594 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: 9, replica: 4 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -362.148195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.148195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.409264 (E_RNA) where: Base-Base interactions energy: -243.013 where: short stacking energy: -117.634 Base-Backbone interact. energy: 0.558 local terms energy: -120.954430 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -27.785 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -346.808756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.808756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.922488 (E_RNA) where: Base-Base interactions energy: -238.067 where: short stacking energy: -108.724 Base-Backbone interact. energy: -0.924 local terms energy: -108.931812 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -31.784 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: 1, replica: 3 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -476.334800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.334800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.749450 (E_RNA) where: Base-Base interactions energy: -329.342 where: short stacking energy: -146.302 Base-Backbone interact. energy: 0.432 local terms energy: -147.839670 where: bonds (distance) C4'-P energy: -30.906 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -35.408 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -463.544192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.544192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.866696 (E_RNA) where: Base-Base interactions energy: -327.111 where: short stacking energy: -138.486 Base-Backbone interact. energy: -0.920 local terms energy: -135.835436 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -34.565 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: 1 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -449.774049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.774049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.864016 (E_RNA) where: Base-Base interactions energy: -311.347 where: short stacking energy: -131.440 Base-Backbone interact. energy: -1.183 local terms energy: -137.333808 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -40.718 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -437.609867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.609867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.224084 (E_RNA) where: Base-Base interactions energy: -298.238 where: short stacking energy: -134.694 Base-Backbone interact. energy: -0.114 local terms energy: -139.872322 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -41.444 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -427.621969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.621969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.871717 (E_RNA) where: Base-Base interactions energy: -285.062 where: short stacking energy: -132.224 Base-Backbone interact. energy: -1.163 local terms energy: -141.647108 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -36.720 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -415.947182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.947182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.083231 (E_RNA) where: Base-Base interactions energy: -282.267 where: short stacking energy: -132.626 Base-Backbone interact. energy: -0.121 local terms energy: -133.695291 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -36.353 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -408.567272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.567272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.744278 (E_RNA) where: Base-Base interactions energy: -279.836 where: short stacking energy: -133.351 Base-Backbone interact. energy: -0.316 local terms energy: -130.591542 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -37.083 Dist. restrs. and SS energy: 2.177 (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: 2 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -396.316067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.316067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.983555 (E_RNA) where: Base-Base interactions energy: -274.638 where: short stacking energy: -124.639 Base-Backbone interact. energy: -0.617 local terms energy: -121.728559 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -32.466 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -347.124424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.124424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.308141 (E_RNA) where: Base-Base interactions energy: -227.580 where: short stacking energy: -104.791 Base-Backbone interact. energy: -1.294 local terms energy: -118.434086 where: bonds (distance) C4'-P energy: -30.095 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -26.830 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -360.134652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.134652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.964936 (E_RNA) where: Base-Base interactions energy: -248.105 where: short stacking energy: -114.131 Base-Backbone interact. energy: -0.521 local terms energy: -112.338767 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -8.789 tors. eta vs tors. theta energy: -31.819 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: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -474.908665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.908665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.944094 (E_RNA) where: Base-Base interactions energy: -332.705 where: short stacking energy: -138.384 Base-Backbone interact. energy: -0.512 local terms energy: -141.726479 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -36.702 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: 3 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -469.899835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.899835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.239894 (E_RNA) where: Base-Base interactions energy: -326.138 where: short stacking energy: -138.647 Base-Backbone interact. energy: 0.050 local terms energy: -144.151792 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -37.367 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: 3, replica: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -472.934001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.934001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.034875 (E_RNA) where: Base-Base interactions energy: -318.004 where: short stacking energy: -148.742 Base-Backbone interact. energy: -0.845 local terms energy: -154.186588 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -44.194 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: 184 Temperature: 1.050000 Total energy: -429.248043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.248043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.979481 (E_RNA) where: Base-Base interactions energy: -292.838 where: short stacking energy: -138.620 Base-Backbone interact. energy: -0.192 local terms energy: -138.949542 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -39.902 Dist. restrs. and SS energy: 2.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -426.783062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.783062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.993538 (E_RNA) where: Base-Base interactions energy: -293.105 where: short stacking energy: -121.691 Base-Backbone interact. energy: -0.435 local terms energy: -133.454266 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -34.555 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: 5 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -379.774586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.774586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.871826 (E_RNA) where: Base-Base interactions energy: -256.803 where: short stacking energy: -121.931 Base-Backbone interact. energy: -0.078 local terms energy: -122.991579 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -37.887 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: 2 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -391.719559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.719559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.911585 (E_RNA) where: Base-Base interactions energy: -261.817 where: short stacking energy: -114.146 Base-Backbone interact. energy: -0.908 local terms energy: -129.186922 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -33.066 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -364.764000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.764000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.390816 (E_RNA) where: Base-Base interactions energy: -238.534 where: short stacking energy: -111.388 Base-Backbone interact. energy: -0.017 local terms energy: -127.839728 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -34.253 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -376.822872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.822872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.470732 (E_RNA) where: Base-Base interactions energy: -249.836 where: short stacking energy: -110.634 Base-Backbone interact. energy: -0.373 local terms energy: -127.261669 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -32.226 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: 10, replica: 4 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -353.726753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.726753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.276181 (E_RNA) where: Base-Base interactions energy: -231.276 where: short stacking energy: -108.972 Base-Backbone interact. energy: -0.139 local terms energy: -122.861298 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -33.156 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: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -480.592507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.592507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.657290 (E_RNA) where: Base-Base interactions energy: -335.460 where: short stacking energy: -142.337 Base-Backbone interact. energy: -0.228 local terms energy: -144.968478 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -38.352 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: 185 Temperature: 0.950000 Total energy: -469.956711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.956711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.176052 (E_RNA) where: Base-Base interactions energy: -326.431 where: short stacking energy: -137.605 Base-Backbone interact. energy: 1.107 local terms energy: -144.851379 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -34.925 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: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -450.082236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.082236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.415912 (E_RNA) where: Base-Base interactions energy: -301.030 where: short stacking energy: -140.488 Base-Backbone interact. energy: 0.159 local terms energy: -149.545003 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -44.305 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -456.666009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.666009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.681748 (E_RNA) where: Base-Base interactions energy: -321.876 where: short stacking energy: -134.555 Base-Backbone interact. energy: -0.113 local terms energy: -134.693175 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -38.941 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -435.767129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.767129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.404825 (E_RNA) where: Base-Base interactions energy: -299.634 where: short stacking energy: -137.531 Base-Backbone interact. energy: -0.097 local terms energy: -138.673681 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -39.393 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: 6, replica: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -392.422966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.422966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.356905 (E_RNA) where: Base-Base interactions energy: -256.943 where: short stacking energy: -131.297 Base-Backbone interact. energy: -0.753 local terms energy: -135.660691 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -37.866 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: 7, replica: 5 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -382.784460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.784460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.966776 (E_RNA) where: Base-Base interactions energy: -267.073 where: short stacking energy: -111.406 Base-Backbone interact. energy: -0.549 local terms energy: -115.344120 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -30.029 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: 8, replica: 7 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -366.246378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.246378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.193197 (E_RNA) where: Base-Base interactions energy: -240.507 where: short stacking energy: -125.252 Base-Backbone interact. energy: -0.080 local terms energy: -126.606509 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -38.051 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -356.615898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.615898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.778333 (E_RNA) where: Base-Base interactions energy: -249.697 where: short stacking energy: -105.616 Base-Backbone interact. energy: -1.289 local terms energy: -105.792789 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -26.745 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: 4 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -346.489787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.489787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.080805 (E_RNA) where: Base-Base interactions energy: -228.909 where: short stacking energy: -91.834 Base-Backbone interact. energy: -0.097 local terms energy: -118.075439 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -32.084 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: 1, replica: 3 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -474.937607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.937607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.081669 (E_RNA) where: Base-Base interactions energy: -328.018 where: short stacking energy: -135.461 Base-Backbone interact. energy: -0.203 local terms energy: -146.861135 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -37.427 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -464.326557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.326557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.379055 (E_RNA) where: Base-Base interactions energy: -326.044 where: short stacking energy: -128.096 Base-Backbone interact. energy: 0.009 local terms energy: -138.343704 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -35.969 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -461.459223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.459223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.557089 (E_RNA) where: Base-Base interactions energy: -315.166 where: short stacking energy: -137.268 Base-Backbone interact. energy: 0.413 local terms energy: -146.804730 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -39.335 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: 1 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -457.789302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.789302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.926991 (E_RNA) where: Base-Base interactions energy: -310.246 where: short stacking energy: -146.634 Base-Backbone interact. energy: 1.252 local terms energy: -148.933020 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -45.039 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: 10 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -442.128145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.128145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.452589 (E_RNA) where: Base-Base interactions energy: -299.758 where: short stacking energy: -145.144 Base-Backbone interact. energy: -0.459 local terms energy: -142.235813 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -40.012 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -408.876351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.876351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.038510 (E_RNA) where: Base-Base interactions energy: -274.437 where: short stacking energy: -117.928 Base-Backbone interact. energy: -0.119 local terms energy: -134.482183 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -39.100 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -398.380609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.380609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.772843 (E_RNA) where: Base-Base interactions energy: -268.305 where: short stacking energy: -129.565 Base-Backbone interact. energy: 0.443 local terms energy: -130.910271 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -41.326 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -387.073493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.073493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.363273 (E_RNA) where: Base-Base interactions energy: -263.004 where: short stacking energy: -112.755 Base-Backbone interact. energy: -0.840 local terms energy: -123.518473 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -29.315 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -343.535407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.535407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.562030 (E_RNA) where: Base-Base interactions energy: -230.076 where: short stacking energy: -102.591 Base-Backbone interact. energy: -0.483 local terms energy: -114.003183 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -32.129 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -350.667057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.667057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.498294 (E_RNA) where: Base-Base interactions energy: -236.313 where: short stacking energy: -109.000 Base-Backbone interact. energy: -0.187 local terms energy: -114.998746 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -18.134 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -27.388 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -475.106645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.106645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.282714 (E_RNA) where: Base-Base interactions energy: -335.030 where: short stacking energy: -143.396 Base-Backbone interact. energy: 0.923 local terms energy: -141.175498 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -35.768 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: 9 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -466.371612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.371612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.551643 (E_RNA) where: Base-Base interactions energy: -311.480 where: short stacking energy: -141.291 Base-Backbone interact. energy: -0.936 local terms energy: -154.135541 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -41.977 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: 3, replica: 8 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -472.604339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.604339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.102016 (E_RNA) where: Base-Base interactions energy: -341.582 where: short stacking energy: -139.879 Base-Backbone interact. energy: -0.986 local terms energy: -131.534024 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -37.112 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -453.365312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.365312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.940911 (E_RNA) where: Base-Base interactions energy: -309.302 where: short stacking energy: -138.701 Base-Backbone interact. energy: -0.420 local terms energy: -145.219036 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -43.481 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -437.543748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.543748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.752099 (E_RNA) where: Base-Base interactions energy: -294.506 where: short stacking energy: -145.301 Base-Backbone interact. energy: -0.023 local terms energy: -143.222387 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -44.100 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: 2 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -426.482302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.482302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.878449 (E_RNA) where: Base-Base interactions energy: -296.444 where: short stacking energy: -128.238 Base-Backbone interact. energy: -0.252 local terms energy: -130.182243 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -41.530 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: 7 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -424.705494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.705494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.223742 (E_RNA) where: Base-Base interactions energy: -287.587 where: short stacking energy: -127.411 Base-Backbone interact. energy: -0.436 local terms energy: -137.201045 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -40.162 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: 8, replica: 5 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -374.110649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.110649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.287524 (E_RNA) where: Base-Base interactions energy: -254.642 where: short stacking energy: -108.055 Base-Backbone interact. energy: -0.635 local terms energy: -119.010126 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -33.879 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: 4 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -350.625629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.625629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.978453 (E_RNA) where: Base-Base interactions energy: -228.235 where: short stacking energy: -107.255 Base-Backbone interact. energy: -0.750 local terms energy: -121.993792 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -30.237 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: 6 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -350.827590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.827590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.812514 (E_RNA) where: Base-Base interactions energy: -238.374 where: short stacking energy: -104.376 Base-Backbone interact. energy: 1.039 local terms energy: -114.476837 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -17.202 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -32.557 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -473.481612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.481612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.666968 (E_RNA) where: Base-Base interactions energy: -325.991 where: short stacking energy: -147.076 Base-Backbone interact. energy: -0.202 local terms energy: -147.473579 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -41.518 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -469.981280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.981280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.453866 (E_RNA) where: Base-Base interactions energy: -327.223 where: short stacking energy: -140.528 Base-Backbone interact. energy: -0.658 local terms energy: -142.572463 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -38.594 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -444.288459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.288459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.455970 (E_RNA) where: Base-Base interactions energy: -299.086 where: short stacking energy: -137.612 Base-Backbone interact. energy: -0.000 local terms energy: -145.369442 where: bonds (distance) C4'-P energy: -29.081 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -41.627 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -435.642142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.642142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.350103 (E_RNA) where: Base-Base interactions energy: -304.416 where: short stacking energy: -144.923 Base-Backbone interact. energy: -1.864 local terms energy: -131.069808 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -39.350 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: 5, replica: 2 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -460.439318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.439318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.562255 (E_RNA) where: Base-Base interactions energy: -315.975 where: short stacking energy: -147.820 Base-Backbone interact. energy: -1.136 local terms energy: -143.450833 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -44.473 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: 1 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -423.982229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.982229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.003356 (E_RNA) where: Base-Base interactions energy: -283.058 where: short stacking energy: -122.027 Base-Backbone interact. energy: -0.743 local terms energy: -140.202205 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -41.618 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -392.702271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.702271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.951247 (E_RNA) where: Base-Base interactions energy: -270.968 where: short stacking energy: -122.524 Base-Backbone interact. energy: -0.812 local terms energy: -121.171559 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -11.090 tors. eta vs tors. theta energy: -33.328 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -355.389922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.389922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.500016 (E_RNA) where: Base-Base interactions energy: -234.914 where: short stacking energy: -104.304 Base-Backbone interact. energy: -0.209 local terms energy: -120.377588 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -29.904 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: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -362.320828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.320828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.429991 (E_RNA) where: Base-Base interactions energy: -247.050 where: short stacking energy: -107.869 Base-Backbone interact. energy: -0.589 local terms energy: -116.790988 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -28.463 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: 10, replica: 4 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -348.866959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.866959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.186407 (E_RNA) where: Base-Base interactions energy: -233.444 where: short stacking energy: -104.660 Base-Backbone interact. energy: -0.019 local terms energy: -115.723861 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -31.172 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: 1, replica: 9 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -472.566235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.566235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.704979 (E_RNA) where: Base-Base interactions energy: -318.324 where: short stacking energy: -139.538 Base-Backbone interact. energy: -0.284 local terms energy: -154.096511 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -43.711 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: 3 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -462.545842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.545842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.739232 (E_RNA) where: Base-Base interactions energy: -321.049 where: short stacking energy: -134.902 Base-Backbone interact. energy: -0.245 local terms energy: -141.444974 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -36.693 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: 10 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -445.041505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.041505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.167986 (E_RNA) where: Base-Base interactions energy: -301.584 where: short stacking energy: -138.506 Base-Backbone interact. energy: -0.998 local terms energy: -142.586287 where: bonds (distance) C4'-P energy: -29.976 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -41.141 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -456.771122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.771122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.951986 (E_RNA) where: Base-Base interactions energy: -308.540 where: short stacking energy: -136.300 Base-Backbone interact. energy: -0.737 local terms energy: -147.674352 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -43.979 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -431.716120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.716120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.782636 (E_RNA) where: Base-Base interactions energy: -293.350 where: short stacking energy: -139.555 Base-Backbone interact. energy: -0.028 local terms energy: -138.404619 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -42.292 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -386.547983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.547983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.637064 (E_RNA) where: Base-Base interactions energy: -255.098 where: short stacking energy: -113.503 Base-Backbone interact. energy: -0.754 local terms energy: -130.784744 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -23.379 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -29.902 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -414.258123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.258123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.533196 (E_RNA) where: Base-Base interactions energy: -279.168 where: short stacking energy: -128.285 Base-Backbone interact. energy: -0.791 local terms energy: -134.575019 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -41.255 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: 8, replica: 5 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -376.220039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.220039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.493886 (E_RNA) where: Base-Base interactions energy: -251.416 where: short stacking energy: -107.029 Base-Backbone interact. energy: -0.202 local terms energy: -126.876098 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -30.807 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: 9, replica: 6 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -351.566335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.566335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.907571 (E_RNA) where: Base-Base interactions energy: -235.713 where: short stacking energy: -100.610 Base-Backbone interact. energy: 0.119 local terms energy: -119.313767 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -36.250 Dist. restrs. and SS energy: 3.341 (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: 4 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -339.936202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.936202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.230940 (E_RNA) where: Base-Base interactions energy: -217.303 where: short stacking energy: -98.004 Base-Backbone interact. energy: -0.155 local terms energy: -122.772721 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -30.770 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: 3 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -482.638789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.638789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.699083 (E_RNA) where: Base-Base interactions energy: -333.652 where: short stacking energy: -142.168 Base-Backbone interact. energy: -0.274 local terms energy: -148.773546 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -37.823 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -462.553111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.553111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.832047 (E_RNA) where: Base-Base interactions energy: -318.045 where: short stacking energy: -139.890 Base-Backbone interact. energy: -0.130 local terms energy: -144.657539 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -38.278 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: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -450.639015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.639015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.446965 (E_RNA) where: Base-Base interactions energy: -310.814 where: short stacking energy: -137.186 Base-Backbone interact. energy: -0.584 local terms energy: -140.048079 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -42.305 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: 4, replica: 10 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -435.867513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.867513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.389006 (E_RNA) where: Base-Base interactions energy: -285.169 where: short stacking energy: -138.218 Base-Backbone interact. energy: -0.001 local terms energy: -151.219161 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -44.470 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: 5, replica: 8 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -445.507637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.507637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.513772 (E_RNA) where: Base-Base interactions energy: -301.573 where: short stacking energy: -144.974 Base-Backbone interact. energy: 0.163 local terms energy: -144.104089 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -46.432 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -427.479980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.479980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.670560 (E_RNA) where: Base-Base interactions energy: -286.251 where: short stacking energy: -130.231 Base-Backbone interact. energy: -0.451 local terms energy: -140.968750 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -36.771 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: 5 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -377.168852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.168852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.670776 (E_RNA) where: Base-Base interactions energy: -247.564 where: short stacking energy: -111.454 Base-Backbone interact. energy: -0.177 local terms energy: -130.929742 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -33.875 Dist. restrs. and SS energy: 1.502 (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: 1 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -408.702263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.702263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.141686 (E_RNA) where: Base-Base interactions energy: -273.819 where: short stacking energy: -122.711 Base-Backbone interact. energy: -0.014 local terms energy: -135.309024 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -38.195 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: 6 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -361.390844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.390844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.764461 (E_RNA) where: Base-Base interactions energy: -237.793 where: short stacking energy: -109.138 Base-Backbone interact. energy: -0.007 local terms energy: -123.964466 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -34.112 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: 4 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -335.136792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.136792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.835760 (E_RNA) where: Base-Base interactions energy: -224.264 where: short stacking energy: -109.322 Base-Backbone interact. energy: -0.029 local terms energy: -111.543021 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -31.750 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -480.796655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.796655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.896243 (E_RNA) where: Base-Base interactions energy: -340.558 where: short stacking energy: -140.326 Base-Backbone interact. energy: -0.545 local terms energy: -139.792989 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -39.258 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -467.186034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.186034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.350269 (E_RNA) where: Base-Base interactions energy: -314.852 where: short stacking energy: -139.276 Base-Backbone interact. energy: -1.245 local terms energy: -151.253351 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -40.864 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: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -459.455019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.455019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.488913 (E_RNA) where: Base-Base interactions energy: -309.574 where: short stacking energy: -141.145 Base-Backbone interact. energy: -0.308 local terms energy: -149.607585 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -39.702 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -442.359995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.359995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.436227 (E_RNA) where: Base-Base interactions energy: -299.839 where: short stacking energy: -128.621 Base-Backbone interact. energy: -0.533 local terms energy: -142.063799 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -35.509 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: 191 Temperature: 1.100000 Total energy: -420.291950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.291950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.894567 (E_RNA) where: Base-Base interactions energy: -276.319 where: short stacking energy: -118.190 Base-Backbone interact. energy: -0.015 local terms energy: -144.559976 where: bonds (distance) C4'-P energy: -31.379 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -36.972 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -423.685629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.685629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.188799 (E_RNA) where: Base-Base interactions energy: -302.779 where: short stacking energy: -139.032 Base-Backbone interact. energy: -0.002 local terms energy: -121.407425 where: bonds (distance) C4'-P energy: -9.331 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -43.817 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: 7, replica: 5 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -369.044843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.044843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.712127 (E_RNA) where: Base-Base interactions energy: -250.082 where: short stacking energy: -126.320 Base-Backbone interact. energy: -0.756 local terms energy: -118.874290 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -34.809 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -373.831938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.831938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.139251 (E_RNA) where: Base-Base interactions energy: -257.515 where: short stacking energy: -115.617 Base-Backbone interact. energy: 2.988 local terms energy: -119.612165 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -29.968 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: 1 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -350.443818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.443818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.793268 (E_RNA) where: Base-Base interactions energy: -233.360 where: short stacking energy: -100.091 Base-Backbone interact. energy: -0.964 local terms energy: -116.469492 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -7.794 tors. eta vs tors. theta energy: -34.054 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: 10, replica: 4 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -343.786559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.786559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.642395 (E_RNA) where: Base-Base interactions energy: -230.796 where: short stacking energy: -106.271 Base-Backbone interact. energy: 0.236 local terms energy: -114.082520 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -30.426 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: 1, replica: 3 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -480.607868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.607868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.609296 (E_RNA) where: Base-Base interactions energy: -331.983 where: short stacking energy: -140.586 Base-Backbone interact. energy: -0.651 local terms energy: -147.975196 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -39.228 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -461.318120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.318120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.343094 (E_RNA) where: Base-Base interactions energy: -321.100 where: short stacking energy: -144.472 Base-Backbone interact. energy: -0.237 local terms energy: -140.006030 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -43.701 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -462.575024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.575024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.643440 (E_RNA) where: Base-Base interactions energy: -315.057 where: short stacking energy: -137.425 Base-Backbone interact. energy: -0.197 local terms energy: -147.389950 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -43.483 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: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -448.983000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.983000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.270670 (E_RNA) where: Base-Base interactions energy: -309.439 where: short stacking energy: -134.626 Base-Backbone interact. energy: -0.974 local terms energy: -138.857637 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -40.270 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: 5, replica: 7 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -438.137113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.137113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.407744 (E_RNA) where: Base-Base interactions energy: -303.810 where: short stacking energy: -134.728 Base-Backbone interact. energy: -0.238 local terms energy: -134.359515 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -37.920 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: 192 Temperature: 1.150000 Total energy: -431.068557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.068557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.278477 (E_RNA) where: Base-Base interactions energy: -293.061 where: short stacking energy: -138.334 Base-Backbone interact. energy: -0.005 local terms energy: -138.211949 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -43.429 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: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -391.405846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.405846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.085863 (E_RNA) where: Base-Base interactions energy: -267.600 where: short stacking energy: -131.108 Base-Backbone interact. energy: -0.018 local terms energy: -124.467727 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -35.320 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -376.217979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.217979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.844506 (E_RNA) where: Base-Base interactions energy: -255.573 where: short stacking energy: -127.724 Base-Backbone interact. energy: -0.002 local terms energy: -121.269382 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -37.133 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: 9, replica: 4 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -362.157064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.157064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.296776 (E_RNA) where: Base-Base interactions energy: -238.045 where: short stacking energy: -96.012 Base-Backbone interact. energy: -0.099 local terms energy: -124.153325 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -31.168 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: 1 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -354.637392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.637392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.806567 (E_RNA) where: Base-Base interactions energy: -241.768 where: short stacking energy: -115.176 Base-Backbone interact. energy: -0.079 local terms energy: -112.959785 where: bonds (distance) C4'-P energy: -14.911 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -30.513 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -475.138841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.138841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.373100 (E_RNA) where: Base-Base interactions energy: -329.473 where: short stacking energy: -143.607 Base-Backbone interact. energy: -0.226 local terms energy: -145.673432 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -37.217 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: 2, replica: 9 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -460.011232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.011232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.174354 (E_RNA) where: Base-Base interactions energy: -323.004 where: short stacking energy: -137.552 Base-Backbone interact. energy: -0.099 local terms energy: -137.071037 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -40.380 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: 10 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -445.605245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.605245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.802043 (E_RNA) where: Base-Base interactions energy: -306.176 where: short stacking energy: -133.558 Base-Backbone interact. energy: -0.848 local terms energy: -138.777602 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -38.081 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: 4, replica: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -448.947663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.947663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.589520 (E_RNA) where: Base-Base interactions energy: -304.411 where: short stacking energy: -144.081 Base-Backbone interact. energy: -0.148 local terms energy: -146.030368 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -412.033934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.033934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.235386 (E_RNA) where: Base-Base interactions energy: -286.504 where: short stacking energy: -119.677 Base-Backbone interact. energy: -0.256 local terms energy: -125.475346 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -33.973 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -432.414943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.414943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.459526 (E_RNA) where: Base-Base interactions energy: -291.296 where: short stacking energy: -138.484 Base-Backbone interact. energy: -0.532 local terms energy: -140.631582 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -41.418 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: 6 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -391.668504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.668504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.790055 (E_RNA) where: Base-Base interactions energy: -269.340 where: short stacking energy: -117.126 Base-Backbone interact. energy: -0.553 local terms energy: -121.897385 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -29.283 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -366.052646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.052646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.632942 (E_RNA) where: Base-Base interactions energy: -244.590 where: short stacking energy: -122.125 Base-Backbone interact. energy: -0.193 local terms energy: -121.850167 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -34.682 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: 5 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -385.675173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.675173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.839656 (E_RNA) where: Base-Base interactions energy: -258.447 where: short stacking energy: -108.923 Base-Backbone interact. energy: -0.320 local terms energy: -127.072960 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -35.656 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: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -347.060011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.060011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.196689 (E_RNA) where: Base-Base interactions energy: -217.123 where: short stacking energy: -98.127 Base-Backbone interact. energy: -0.007 local terms energy: -130.066960 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -32.437 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: 9 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -464.994371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.994371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.202567 (E_RNA) where: Base-Base interactions energy: -320.744 where: short stacking energy: -140.701 Base-Backbone interact. energy: -0.473 local terms energy: -143.985518 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -41.900 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: 194 Temperature: 0.950000 Total energy: -468.376515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.376515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.486348 (E_RNA) where: Base-Base interactions energy: -323.053 where: short stacking energy: -139.840 Base-Backbone interact. energy: 0.543 local terms energy: -145.976699 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -35.327 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: 2 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -457.867958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.867958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.222407 (E_RNA) where: Base-Base interactions energy: -310.788 where: short stacking energy: -146.942 Base-Backbone interact. energy: -0.601 local terms energy: -147.832764 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -47.088 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: 10 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -430.908134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.908134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.094147 (E_RNA) where: Base-Base interactions energy: -304.522 where: short stacking energy: -127.777 Base-Backbone interact. energy: -0.600 local terms energy: -126.971308 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -42.785 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: 5, replica: 8 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -439.176037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.176037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.938985 (E_RNA) where: Base-Base interactions energy: -312.169 where: short stacking energy: -132.616 Base-Backbone interact. energy: 1.180 local terms energy: -128.950548 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -37.748 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -395.726415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.726415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.802184 (E_RNA) where: Base-Base interactions energy: -265.031 where: short stacking energy: -132.070 Base-Backbone interact. energy: -0.308 local terms energy: -130.463753 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -32.793 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -371.634731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.634731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.793297 (E_RNA) where: Base-Base interactions energy: -253.060 where: short stacking energy: -115.145 Base-Backbone interact. energy: -1.321 local terms energy: -117.412707 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -32.922 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: 6 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -385.273201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.273201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.673137 (E_RNA) where: Base-Base interactions energy: -282.593 where: short stacking energy: -119.602 Base-Backbone interact. energy: -0.158 local terms energy: -102.921859 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -12.258 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -34.716 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -365.481585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.481585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.332315 (E_RNA) where: Base-Base interactions energy: -246.469 where: short stacking energy: -109.510 Base-Backbone interact. energy: -0.098 local terms energy: -119.764981 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -33.607 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: 10, replica: 5 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -365.290789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.290789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.905710 (E_RNA) where: Base-Base interactions energy: -249.294 where: short stacking energy: -118.029 Base-Backbone interact. energy: -0.270 local terms energy: -116.341614 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -34.011 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -456.903138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.903138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.004285 (E_RNA) where: Base-Base interactions energy: -302.912 where: short stacking energy: -145.554 Base-Backbone interact. energy: -0.541 local terms energy: -153.551519 where: bonds (distance) C4'-P energy: -30.825 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -43.282 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: 3 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -468.134679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.134679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.137405 (E_RNA) where: Base-Base interactions energy: -325.656 where: short stacking energy: -136.876 Base-Backbone interact. energy: 0.644 local terms energy: -143.125070 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -37.722 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -455.401359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.401359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.411639 (E_RNA) where: Base-Base interactions energy: -307.225 where: short stacking energy: -144.082 Base-Backbone interact. energy: -0.174 local terms energy: -148.012500 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -45.756 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -443.429170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.429170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.827693 (E_RNA) where: Base-Base interactions energy: -300.567 where: short stacking energy: -144.096 Base-Backbone interact. energy: -0.100 local terms energy: -143.160544 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -43.131 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: 8 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -421.352325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.352325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.388782 (E_RNA) where: Base-Base interactions energy: -282.642 where: short stacking energy: -125.398 Base-Backbone interact. energy: -0.193 local terms energy: -138.553546 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -37.530 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -401.048003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.048003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.420628 (E_RNA) where: Base-Base interactions energy: -268.061 where: short stacking energy: -120.841 Base-Backbone interact. energy: -0.157 local terms energy: -133.202337 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -34.338 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -417.011390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.011390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.384594 (E_RNA) where: Base-Base interactions energy: -286.924 where: short stacking energy: -132.803 Base-Backbone interact. energy: -0.046 local terms energy: -130.414742 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -37.653 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: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -370.491006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.491006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.114707 (E_RNA) where: Base-Base interactions energy: -251.919 where: short stacking energy: -108.755 Base-Backbone interact. energy: -0.171 local terms energy: -120.024623 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -29.384 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: 9, replica: 6 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -381.200373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.200373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.297426 (E_RNA) where: Base-Base interactions energy: -261.773 where: short stacking energy: -130.443 Base-Backbone interact. energy: -0.328 local terms energy: -119.195796 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -6.899 tors. eta vs tors. theta energy: -38.588 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -344.287681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.287681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.822044 (E_RNA) where: Base-Base interactions energy: -232.062 where: short stacking energy: -112.192 Base-Backbone interact. energy: -0.087 local terms energy: -112.672978 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -19.845 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -30.385 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: 1, replica: 9 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -466.596437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.596437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.671871 (E_RNA) where: Base-Base interactions energy: -312.110 where: short stacking energy: -155.275 Base-Backbone interact. energy: -0.300 local terms energy: -154.261049 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -45.798 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -486.387629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.387629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.387629 (E_RNA) where: Base-Base interactions energy: -336.062 where: short stacking energy: -143.414 Base-Backbone interact. energy: 0.590 local terms energy: -150.914794 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -38.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -451.460967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.460967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.747714 (E_RNA) where: Base-Base interactions energy: -312.037 where: short stacking energy: -130.320 Base-Backbone interact. energy: -0.090 local terms energy: -140.620701 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -42.116 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -447.106777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.106777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.230716 (E_RNA) where: Base-Base interactions energy: -321.561 where: short stacking energy: -136.188 Base-Backbone interact. energy: -0.488 local terms energy: -125.181863 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -40.463 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: 8 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -407.015569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.015569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.225698 (E_RNA) where: Base-Base interactions energy: -262.364 where: short stacking energy: -139.156 Base-Backbone interact. energy: -0.302 local terms energy: -144.559738 where: bonds (distance) C4'-P energy: -31.889 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -41.266 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: 7 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -388.367348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.367348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.603240 (E_RNA) where: Base-Base interactions energy: -275.204 where: short stacking energy: -115.513 Base-Backbone interact. energy: -0.413 local terms energy: -113.986234 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -33.670 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -391.676516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.676516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.263384 (E_RNA) where: Base-Base interactions energy: -275.603 where: short stacking energy: -112.556 Base-Backbone interact. energy: -0.427 local terms energy: -119.234053 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -30.618 Dist. restrs. and SS energy: 3.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -409.578878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.578878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.671022 (E_RNA) where: Base-Base interactions energy: -277.575 where: short stacking energy: -126.355 Base-Backbone interact. energy: -0.493 local terms energy: -131.603056 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -17.332 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -41.823 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -359.398767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.398767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.654021 (E_RNA) where: Base-Base interactions energy: -243.772 where: short stacking energy: -118.343 Base-Backbone interact. energy: -0.267 local terms energy: -115.615193 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -12.430 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -32.759 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: 10, replica: 6 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -360.951005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.951005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.385887 (E_RNA) where: Base-Base interactions energy: -237.692 where: short stacking energy: -102.285 Base-Backbone interact. energy: -0.342 local terms energy: -125.351299 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -27.566 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -479.628397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.628397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.663275 (E_RNA) where: Base-Base interactions energy: -327.411 where: short stacking energy: -158.301 Base-Backbone interact. energy: -0.001 local terms energy: -152.250924 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -43.797 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -458.442711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.442711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.423858 (E_RNA) where: Base-Base interactions energy: -311.324 where: short stacking energy: -128.509 Base-Backbone interact. energy: -0.597 local terms energy: -147.502576 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -38.508 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -468.356844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.356844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.572825 (E_RNA) where: Base-Base interactions energy: -322.126 where: short stacking energy: -136.578 Base-Backbone interact. energy: -0.230 local terms energy: -146.216426 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -36.367 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: 4, replica: 10 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -455.870380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.870380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.004950 (E_RNA) where: Base-Base interactions energy: -318.175 where: short stacking energy: -140.664 Base-Backbone interact. energy: 0.031 local terms energy: -137.860955 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -41.370 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -390.599020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.599020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.623144 (E_RNA) where: Base-Base interactions energy: -262.228 where: short stacking energy: -123.318 Base-Backbone interact. energy: -0.170 local terms energy: -128.224641 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -32.759 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -380.297219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.297219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.040050 (E_RNA) where: Base-Base interactions energy: -260.241 where: short stacking energy: -108.837 Base-Backbone interact. energy: -0.069 local terms energy: -120.730127 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -28.806 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: 7 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -380.519060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.519060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.728228 (E_RNA) where: Base-Base interactions energy: -245.582 where: short stacking energy: -122.873 Base-Backbone interact. energy: -0.365 local terms energy: -134.781587 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -36.146 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: 8, replica: 5 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -380.194888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.194888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.497286 (E_RNA) where: Base-Base interactions energy: -259.234 where: short stacking energy: -124.247 Base-Backbone interact. energy: -0.407 local terms energy: -120.856809 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -35.478 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: 4 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -373.772398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.772398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.730897 (E_RNA) where: Base-Base interactions energy: -243.544 where: short stacking energy: -110.012 Base-Backbone interact. energy: -0.074 local terms energy: -131.112390 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -35.748 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -349.574747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.574747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.910846 (E_RNA) where: Base-Base interactions energy: -229.238 where: short stacking energy: -114.258 Base-Backbone interact. energy: -0.004 local terms energy: -121.668795 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -33.598 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: 1, replica: 9 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -474.871046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.871046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.905401 (E_RNA) where: Base-Base interactions energy: -317.820 where: short stacking energy: -148.270 Base-Backbone interact. energy: -0.126 local terms energy: -156.959270 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -44.384 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -467.949284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.949284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.968771 (E_RNA) where: Base-Base interactions energy: -326.025 where: short stacking energy: -137.518 Base-Backbone interact. energy: -1.605 local terms energy: -140.338448 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -40.798 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -459.320641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.320641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.426848 (E_RNA) where: Base-Base interactions energy: -312.596 where: short stacking energy: -135.482 Base-Backbone interact. energy: -0.318 local terms energy: -146.512692 where: bonds (distance) C4'-P energy: -32.450 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -40.650 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: 3 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -459.032321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.032321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.032321 (E_RNA) where: Base-Base interactions energy: -322.605 where: short stacking energy: -142.774 Base-Backbone interact. energy: -0.212 local terms energy: -136.215242 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -38.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -401.171819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.171819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.416097 (E_RNA) where: Base-Base interactions energy: -280.277 where: short stacking energy: -125.487 Base-Backbone interact. energy: -0.864 local terms energy: -121.275446 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -28.234 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: 6, replica: 8 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -385.778881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.778881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.941356 (E_RNA) where: Base-Base interactions energy: -258.760 where: short stacking energy: -113.964 Base-Backbone interact. energy: -0.621 local terms energy: -126.559868 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -31.137 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -371.339191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.339191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.811067 (E_RNA) where: Base-Base interactions energy: -249.188 where: short stacking energy: -104.699 Base-Backbone interact. energy: -0.036 local terms energy: -122.586445 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -32.424 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: 8, replica: 7 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -360.615779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.615779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.313840 (E_RNA) where: Base-Base interactions energy: -239.293 where: short stacking energy: -96.436 Base-Backbone interact. energy: 1.979 local terms energy: -124.000105 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -29.962 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: 9, replica: 4 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -349.564678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.564678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.798520 (E_RNA) where: Base-Base interactions energy: -237.105 where: short stacking energy: -113.313 Base-Backbone interact. energy: -0.332 local terms energy: -112.361607 where: bonds (distance) C4'-P energy: -13.569 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -37.025 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -364.361000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.361000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.469386 (E_RNA) where: Base-Base interactions energy: -234.107 where: short stacking energy: -102.817 Base-Backbone interact. energy: -0.932 local terms energy: -129.430844 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -33.827 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: 1, replica: 9 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -476.041974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.041974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.054448 (E_RNA) where: Base-Base interactions energy: -318.705 where: short stacking energy: -151.191 Base-Backbone interact. energy: -0.213 local terms energy: -157.135880 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -26.891 tors. eta vs tors. theta energy: -45.723 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: 2 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -477.603566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.603566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.964601 (E_RNA) where: Base-Base interactions energy: -325.658 where: short stacking energy: -133.134 Base-Backbone interact. energy: -0.154 local terms energy: -152.153117 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -37.989 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: 10 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -455.520615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.520615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.600122 (E_RNA) where: Base-Base interactions energy: -320.839 where: short stacking energy: -149.291 Base-Backbone interact. energy: -0.327 local terms energy: -134.434088 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -43.476 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: 199 Temperature: 1.050000 Total energy: -462.566470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.566470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.823211 (E_RNA) where: Base-Base interactions energy: -321.503 where: short stacking energy: -132.862 Base-Backbone interact. energy: -0.553 local terms energy: -140.767004 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -39.205 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: 1 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -410.720226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.720226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.230512 (E_RNA) where: Base-Base interactions energy: -280.295 where: short stacking energy: -117.732 Base-Backbone interact. energy: -0.341 local terms energy: -130.594489 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -38.002 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: 5 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -412.710617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.710617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.082851 (E_RNA) where: Base-Base interactions energy: -268.871 where: short stacking energy: -124.525 Base-Backbone interact. energy: -0.597 local terms energy: -143.615117 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -41.187 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -396.514283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.514283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.697252 (E_RNA) where: Base-Base interactions energy: -263.176 where: short stacking energy: -124.635 Base-Backbone interact. energy: 0.718 local terms energy: -134.239211 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -38.193 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: 4 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -363.039567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.039567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.479411 (E_RNA) where: Base-Base interactions energy: -241.901 where: short stacking energy: -110.373 Base-Backbone interact. energy: -0.352 local terms energy: -121.226538 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -28.896 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: 9, replica: 7 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -362.427908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.427908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.814158 (E_RNA) where: Base-Base interactions energy: -255.978 where: short stacking energy: -108.943 Base-Backbone interact. energy: -0.258 local terms energy: -107.578164 where: bonds (distance) C4'-P energy: -13.107 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -30.388 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: 10, replica: 6 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -343.657308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.657308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.890158 (E_RNA) where: Base-Base interactions energy: -224.989 where: short stacking energy: -112.182 Base-Backbone interact. energy: 0.028 local terms energy: -118.929433 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -30.075 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: 200 Temperature: 0.900000 Total energy: -483.974360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.974360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.974360 (E_RNA) where: Base-Base interactions energy: -335.300 where: short stacking energy: -147.702 Base-Backbone interact. energy: -0.243 local terms energy: -148.431274 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -39.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -452.539167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.539167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.620761 (E_RNA) where: Base-Base interactions energy: -304.099 where: short stacking energy: -135.406 Base-Backbone interact. energy: -0.458 local terms energy: -148.063230 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -42.082 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: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -466.271776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.271776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.353646 (E_RNA) where: Base-Base interactions energy: -327.364 where: short stacking energy: -134.919 Base-Backbone interact. energy: 0.171 local terms energy: -139.160369 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -38.160 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: 10 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -438.265649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.265649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.523136 (E_RNA) where: Base-Base interactions energy: -296.132 where: short stacking energy: -140.099 Base-Backbone interact. energy: -0.190 local terms energy: -142.201084 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -43.929 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: 5 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -434.394012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.394012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.740280 (E_RNA) where: Base-Base interactions energy: -290.082 where: short stacking energy: -143.896 Base-Backbone interact. energy: -0.042 local terms energy: -144.615634 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -45.203 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: 6, replica: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -412.267318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.267318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.884278 (E_RNA) where: Base-Base interactions energy: -278.194 where: short stacking energy: -123.042 Base-Backbone interact. energy: -0.156 local terms energy: -134.534032 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -37.879 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: 7, replica: 8 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -412.086573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.086573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.572818 (E_RNA) where: Base-Base interactions energy: -284.435 where: short stacking energy: -127.687 Base-Backbone interact. energy: -0.779 local terms energy: -128.359031 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -36.680 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: 8, replica: 4 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -402.661370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.661370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.887154 (E_RNA) where: Base-Base interactions energy: -283.612 where: short stacking energy: -126.082 Base-Backbone interact. energy: -0.864 local terms energy: -118.410746 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -22.863 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -34.028 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: 9, replica: 6 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -357.658804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.658804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.561770 (E_RNA) where: Base-Base interactions energy: -243.197 where: short stacking energy: -108.099 Base-Backbone interact. energy: -0.150 local terms energy: -115.214396 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -17.751 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -38.854 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: 10, replica: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -349.680504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.680504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.929837 (E_RNA) where: Base-Base interactions energy: -236.278 where: short stacking energy: -108.441 Base-Backbone interact. energy: -0.492 local terms energy: -113.159542 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -18.034 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -32.733 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -478.541663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.541663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.571049 (E_RNA) where: Base-Base interactions energy: -332.073 where: short stacking energy: -140.691 Base-Backbone interact. energy: 1.416 local terms energy: -147.914342 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -37.818 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: 3 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -474.353635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.353635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.779314 (E_RNA) where: Base-Base interactions energy: -336.668 where: short stacking energy: -145.608 Base-Backbone interact. energy: -0.134 local terms energy: -137.977658 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -38.428 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: 3, replica: 9 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -452.419959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.419959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.597753 (E_RNA) where: Base-Base interactions energy: -303.052 where: short stacking energy: -144.797 Base-Backbone interact. energy: -0.307 local terms energy: -149.238571 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -45.569 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: 5 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -445.385696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.385696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.214067 (E_RNA) where: Base-Base interactions energy: -300.729 where: short stacking energy: -126.146 Base-Backbone interact. energy: -0.009 local terms energy: -146.475797 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -41.814 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -424.989975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.989975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.667656 (E_RNA) where: Base-Base interactions energy: -281.780 where: short stacking energy: -129.279 Base-Backbone interact. energy: -0.048 local terms energy: -144.839601 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -37.888 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -403.233494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.233494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.384550 (E_RNA) where: Base-Base interactions energy: -273.205 where: short stacking energy: -122.210 Base-Backbone interact. energy: -0.066 local terms energy: -132.112851 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -35.616 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -405.949018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.949018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.449203 (E_RNA) where: Base-Base interactions energy: -274.963 where: short stacking energy: -116.623 Base-Backbone interact. energy: -0.342 local terms energy: -132.144328 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -37.939 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -395.104328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.104328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.485106 (E_RNA) where: Base-Base interactions energy: -259.511 where: short stacking energy: -129.352 Base-Backbone interact. energy: -0.459 local terms energy: -135.515197 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -23.739 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -34.977 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: 4 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -397.702674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.702674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.879063 (E_RNA) where: Base-Base interactions energy: -275.776 where: short stacking energy: -116.943 Base-Backbone interact. energy: -0.221 local terms energy: -121.882470 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -37.155 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -354.531867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.531867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.835591 (E_RNA) where: Base-Base interactions energy: -231.086 where: short stacking energy: -104.797 Base-Backbone interact. energy: -1.000 local terms energy: -122.749515 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -29.903 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: 3 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -481.106170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.106170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.185766 (E_RNA) where: Base-Base interactions energy: -337.013 where: short stacking energy: -145.932 Base-Backbone interact. energy: -0.344 local terms energy: -143.829155 where: bonds (distance) C4'-P energy: -30.568 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -36.987 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: 2 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -475.926075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.926075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.376470 (E_RNA) where: Base-Base interactions energy: -336.326 where: short stacking energy: -140.742 Base-Backbone interact. energy: -0.219 local terms energy: -139.831503 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -39.395 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: 3, replica: 5 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -455.761432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.761432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.063170 (E_RNA) where: Base-Base interactions energy: -311.225 where: short stacking energy: -142.570 Base-Backbone interact. energy: -0.017 local terms energy: -145.821331 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -44.999 Dist. restrs. and SS energy: 1.302 (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: 9 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -445.376237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.376237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.527327 (E_RNA) where: Base-Base interactions energy: -303.066 where: short stacking energy: -128.633 Base-Backbone interact. energy: -0.083 local terms energy: -142.378473 where: bonds (distance) C4'-P energy: -30.439 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -40.684 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -430.890255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.890255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.423996 (E_RNA) where: Base-Base interactions energy: -291.917 where: short stacking energy: -146.687 Base-Backbone interact. energy: -1.395 local terms energy: -138.111788 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -42.308 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: 6, replica: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -417.233355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.233355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.173226 (E_RNA) where: Base-Base interactions energy: -291.688 where: short stacking energy: -126.180 Base-Backbone interact. energy: 1.013 local terms energy: -128.499081 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -35.896 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -420.330839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.330839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.714393 (E_RNA) where: Base-Base interactions energy: -306.536 where: short stacking energy: -138.717 Base-Backbone interact. energy: -0.017 local terms energy: -115.161476 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -38.992 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: 8, replica: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -395.704193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.704193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.021327 (E_RNA) where: Base-Base interactions energy: -261.396 where: short stacking energy: -121.760 Base-Backbone interact. energy: -0.207 local terms energy: -134.418106 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -37.337 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: 9, replica: 4 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -400.140951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.140951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.930719 (E_RNA) where: Base-Base interactions energy: -277.563 where: short stacking energy: -125.914 Base-Backbone interact. energy: -0.014 local terms energy: -125.353313 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -40.452 Dist. restrs. and SS energy: 2.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -359.494713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.494713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.215155 (E_RNA) where: Base-Base interactions energy: -240.912 where: short stacking energy: -101.938 Base-Backbone interact. energy: -0.377 local terms energy: -118.926329 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -32.467 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -491.573793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.573793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.852301 (E_RNA) where: Base-Base interactions energy: -337.826 where: short stacking energy: -148.025 Base-Backbone interact. energy: -0.299 local terms energy: -153.727283 where: bonds (distance) C4'-P energy: -31.863 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -38.852 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: 2, replica: 2 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -473.638540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.638540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.727326 (E_RNA) where: Base-Base interactions energy: -337.105 where: short stacking energy: -144.195 Base-Backbone interact. energy: -0.038 local terms energy: -136.584245 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -39.947 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: 5 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -453.924065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.924065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.626818 (E_RNA) where: Base-Base interactions energy: -313.265 where: short stacking energy: -136.605 Base-Backbone interact. energy: -0.083 local terms energy: -142.279007 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -43.574 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: 4, replica: 9 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -449.988109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.988109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.020820 (E_RNA) where: Base-Base interactions energy: -304.420 where: short stacking energy: -137.329 Base-Backbone interact. energy: -0.578 local terms energy: -145.022416 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -39.420 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -431.044321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.044321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.361160 (E_RNA) where: Base-Base interactions energy: -292.686 where: short stacking energy: -138.668 Base-Backbone interact. energy: -0.068 local terms energy: -138.607203 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -44.343 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -425.646729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.646729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.920810 (E_RNA) where: Base-Base interactions energy: -291.770 where: short stacking energy: -134.976 Base-Backbone interact. energy: -0.297 local terms energy: -134.853120 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -44.612 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -391.561031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.561031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.636545 (E_RNA) where: Base-Base interactions energy: -260.028 where: short stacking energy: -136.663 Base-Backbone interact. energy: -0.051 local terms energy: -131.557306 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -38.067 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -400.358292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.358292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.054366 (E_RNA) where: Base-Base interactions energy: -278.487 where: short stacking energy: -124.283 Base-Backbone interact. energy: -0.372 local terms energy: -122.195095 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -37.998 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: 9, replica: 4 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -369.019594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.019594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.251768 (E_RNA) where: Base-Base interactions energy: -245.679 where: short stacking energy: -116.184 Base-Backbone interact. energy: -0.603 local terms energy: -125.969993 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -33.364 Dist. restrs. and SS energy: 3.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -342.470148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.470148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.711220 (E_RNA) where: Base-Base interactions energy: -226.206 where: short stacking energy: -111.240 Base-Backbone interact. energy: -0.221 local terms energy: -116.284248 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -27.513 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: 3 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -476.254873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.254873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.545083 (E_RNA) where: Base-Base interactions energy: -333.431 where: short stacking energy: -144.193 Base-Backbone interact. energy: -0.700 local terms energy: -142.414129 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -36.692 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: 2 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -481.242099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.242099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.314316 (E_RNA) where: Base-Base interactions energy: -339.453 where: short stacking energy: -140.357 Base-Backbone interact. energy: -0.203 local terms energy: -141.657742 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -42.770 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: 3, replica: 5 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -455.046706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.046706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.087668 (E_RNA) where: Base-Base interactions energy: -312.003 where: short stacking energy: -154.365 Base-Backbone interact. energy: 0.521 local terms energy: -146.605608 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -45.521 Dist. restrs. and SS energy: 3.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -444.556473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.556473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.659358 (E_RNA) where: Base-Base interactions energy: -295.209 where: short stacking energy: -141.561 Base-Backbone interact. energy: -0.471 local terms energy: -148.979502 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -46.422 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: 10 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -416.450584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.450584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.566486 (E_RNA) where: Base-Base interactions energy: -281.303 where: short stacking energy: -138.742 Base-Backbone interact. energy: -0.123 local terms energy: -136.139922 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -40.888 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: 6, replica: 8 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -412.666632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.666632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.288534 (E_RNA) where: Base-Base interactions energy: -278.465 where: short stacking energy: -125.289 Base-Backbone interact. energy: -0.091 local terms energy: -135.731592 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -40.378 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: 7, replica: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -419.766955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.766955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.803826 (E_RNA) where: Base-Base interactions energy: -279.653 where: short stacking energy: -131.564 Base-Backbone interact. energy: -0.375 local terms energy: -139.775878 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -42.828 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: 1 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -386.356315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.356315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.622051 (E_RNA) where: Base-Base interactions energy: -258.396 where: short stacking energy: -116.038 Base-Backbone interact. energy: -0.299 local terms energy: -127.926563 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -35.607 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: 9, replica: 7 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -384.810503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.810503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.743351 (E_RNA) where: Base-Base interactions energy: -257.544 where: short stacking energy: -118.929 Base-Backbone interact. energy: -0.787 local terms energy: -128.412698 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -34.791 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -365.626141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.626141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.065573 (E_RNA) where: Base-Base interactions energy: -252.497 where: short stacking energy: -125.695 Base-Backbone interact. energy: -0.634 local terms energy: -113.935011 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -20.298 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -30.948 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -471.412077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.412077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.460752 (E_RNA) where: Base-Base interactions energy: -329.875 where: short stacking energy: -135.961 Base-Backbone interact. energy: -0.200 local terms energy: -141.385971 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -34.167 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -460.456935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.456935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.749589 (E_RNA) where: Base-Base interactions energy: -321.684 where: short stacking energy: -147.492 Base-Backbone interact. energy: 0.252 local terms energy: -140.318064 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -43.081 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: 3, replica: 2 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -466.667139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.667139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.883774 (E_RNA) where: Base-Base interactions energy: -324.041 where: short stacking energy: -142.555 Base-Backbone interact. energy: -0.543 local terms energy: -142.300480 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -38.150 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: 9 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -438.753429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.753429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.274404 (E_RNA) where: Base-Base interactions energy: -302.511 where: short stacking energy: -148.107 Base-Backbone interact. energy: -0.014 local terms energy: -137.749307 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -22.584 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -42.224 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: 10 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -442.609177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.609177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.813308 (E_RNA) where: Base-Base interactions energy: -306.679 where: short stacking energy: -144.263 Base-Backbone interact. energy: 0.656 local terms energy: -136.790332 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -43.714 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: 205 Temperature: 1.150000 Total energy: -441.766063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.766063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.941890 (E_RNA) where: Base-Base interactions energy: -309.751 where: short stacking energy: -137.139 Base-Backbone interact. energy: -0.030 local terms energy: -132.160344 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -39.760 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: 8 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -399.151450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.151450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.165035 (E_RNA) where: Base-Base interactions energy: -274.420 where: short stacking energy: -120.275 Base-Backbone interact. energy: -0.322 local terms energy: -124.423101 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -34.465 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -372.657889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.657889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.902510 (E_RNA) where: Base-Base interactions energy: -252.990 where: short stacking energy: -112.932 Base-Backbone interact. energy: -0.668 local terms energy: -119.243777 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -36.043 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: 9, replica: 1 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -364.509081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.509081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.113305 (E_RNA) where: Base-Base interactions energy: -244.627 where: short stacking energy: -113.354 Base-Backbone interact. energy: -0.499 local terms energy: -119.987516 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -18.715 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -33.110 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: 4 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -353.173746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.173746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.342252 (E_RNA) where: Base-Base interactions energy: -237.144 where: short stacking energy: -108.766 Base-Backbone interact. energy: -0.512 local terms energy: -115.686430 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -33.503 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -471.448163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.448163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.428484 (E_RNA) where: Base-Base interactions energy: -321.664 where: short stacking energy: -147.118 Base-Backbone interact. energy: -0.032 local terms energy: -151.732146 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -44.167 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -474.071937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.071937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.114810 (E_RNA) where: Base-Base interactions energy: -327.365 where: short stacking energy: -137.102 Base-Backbone interact. energy: -0.720 local terms energy: -146.029817 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -38.539 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: 206 Temperature: 1.000000 Total energy: -465.647735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.647735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.710778 (E_RNA) where: Base-Base interactions energy: -333.250 where: short stacking energy: -142.156 Base-Backbone interact. energy: -0.241 local terms energy: -132.220509 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -36.533 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: 9 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -433.043591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.043591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.660075 (E_RNA) where: Base-Base interactions energy: -289.491 where: short stacking energy: -136.676 Base-Backbone interact. energy: -0.236 local terms energy: -143.932208 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -38.520 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: 5, replica: 10 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -441.364211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.364211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.573685 (E_RNA) where: Base-Base interactions energy: -298.257 where: short stacking energy: -137.233 Base-Backbone interact. energy: -0.009 local terms energy: -143.307000 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -42.591 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: 6 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -434.808889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.808889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.057479 (E_RNA) where: Base-Base interactions energy: -301.543 where: short stacking energy: -122.764 Base-Backbone interact. energy: -0.137 local terms energy: -133.377968 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -40.557 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -383.838145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.838145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.473547 (E_RNA) where: Base-Base interactions energy: -255.193 where: short stacking energy: -122.007 Base-Backbone interact. energy: -0.108 local terms energy: -130.172871 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -35.795 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: 8, replica: 8 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -369.738571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.738571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.138704 (E_RNA) where: Base-Base interactions energy: -244.260 where: short stacking energy: -113.293 Base-Backbone interact. energy: 2.515 local terms energy: -128.392997 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -37.916 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -358.873890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.873890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.536411 (E_RNA) where: Base-Base interactions energy: -244.108 where: short stacking energy: -107.219 Base-Backbone interact. energy: -0.126 local terms energy: -116.303081 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -31.317 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -367.441832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.441832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.624214 (E_RNA) where: Base-Base interactions energy: -240.140 where: short stacking energy: -118.046 Base-Backbone interact. energy: -0.388 local terms energy: -127.095998 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -32.142 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: 1, replica: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -478.493983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.493983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.942003 (E_RNA) where: Base-Base interactions energy: -325.797 where: short stacking energy: -153.201 Base-Backbone interact. energy: -0.098 local terms energy: -154.046533 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -47.640 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -468.461666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.461666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.505273 (E_RNA) where: Base-Base interactions energy: -332.546 where: short stacking energy: -144.095 Base-Backbone interact. energy: -0.735 local terms energy: -135.224192 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -39.903 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: 3 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -464.898474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.898474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.332766 (E_RNA) where: Base-Base interactions energy: -327.325 where: short stacking energy: -139.202 Base-Backbone interact. energy: 0.703 local terms energy: -138.711048 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -40.085 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -436.421154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.421154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.010385 (E_RNA) where: Base-Base interactions energy: -299.144 where: short stacking energy: -134.876 Base-Backbone interact. energy: -0.005 local terms energy: -137.861799 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -42.315 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: 5, replica: 9 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -427.351672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.351672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.200214 (E_RNA) where: Base-Base interactions energy: -291.084 where: short stacking energy: -128.836 Base-Backbone interact. energy: 0.058 local terms energy: -138.174462 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -39.753 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: 6, replica: 6 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -433.241530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.241530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.283368 (E_RNA) where: Base-Base interactions energy: -295.460 where: short stacking energy: -132.759 Base-Backbone interact. energy: 0.013 local terms energy: -137.836547 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -45.884 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -410.634626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.634626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.925402 (E_RNA) where: Base-Base interactions energy: -280.628 where: short stacking energy: -129.497 Base-Backbone interact. energy: -0.248 local terms energy: -132.049409 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -34.927 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -370.938416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.938416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.079101 (E_RNA) where: Base-Base interactions energy: -254.418 where: short stacking energy: -109.039 Base-Backbone interact. energy: -0.308 local terms energy: -116.353312 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -30.596 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -371.066595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.066595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.300514 (E_RNA) where: Base-Base interactions energy: -249.306 where: short stacking energy: -118.462 Base-Backbone interact. energy: -0.071 local terms energy: -123.923977 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -39.496 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -348.849020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.849020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.392443 (E_RNA) where: Base-Base interactions energy: -238.351 where: short stacking energy: -103.472 Base-Backbone interact. energy: -0.540 local terms energy: -110.501379 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -30.447 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -483.502139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.502139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.574259 (E_RNA) where: Base-Base interactions energy: -336.139 where: short stacking energy: -143.232 Base-Backbone interact. energy: -0.446 local terms energy: -146.989669 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -40.167 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: 5 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -472.210465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.210465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.129395 (E_RNA) where: Base-Base interactions energy: -321.612 where: short stacking energy: -153.225 Base-Backbone interact. energy: -0.122 local terms energy: -151.395255 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -46.739 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: 3, replica: 10 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -453.144283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.144283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.160818 (E_RNA) where: Base-Base interactions energy: -304.621 where: short stacking energy: -144.399 Base-Backbone interact. energy: -0.003 local terms energy: -148.536705 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -44.599 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: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -449.828719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.828719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.079469 (E_RNA) where: Base-Base interactions energy: -310.504 where: short stacking energy: -123.782 Base-Backbone interact. energy: -0.357 local terms energy: -139.218649 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -37.401 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -441.542917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.542917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.827799 (E_RNA) where: Base-Base interactions energy: -298.793 where: short stacking energy: -146.242 Base-Backbone interact. energy: -0.287 local terms energy: -142.747376 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -43.718 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: 9 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -407.537658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.537658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.105120 (E_RNA) where: Base-Base interactions energy: -285.402 where: short stacking energy: -122.876 Base-Backbone interact. energy: -0.284 local terms energy: -122.419751 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -20.419 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -38.934 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: 7, replica: 4 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -405.489001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.489001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.915475 (E_RNA) where: Base-Base interactions energy: -281.621 where: short stacking energy: -126.808 Base-Backbone interact. energy: -0.541 local terms energy: -123.753360 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -32.200 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: 8, replica: 7 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -365.416774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.416774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.553770 (E_RNA) where: Base-Base interactions energy: -246.769 where: short stacking energy: -125.126 Base-Backbone interact. energy: -0.531 local terms energy: -118.254360 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -38.048 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: 8 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -362.223248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.223248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.512216 (E_RNA) where: Base-Base interactions energy: -232.985 where: short stacking energy: -114.252 Base-Backbone interact. energy: -0.874 local terms energy: -128.653869 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -33.725 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -358.153716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.153716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.172323 (E_RNA) where: Base-Base interactions energy: -247.531 where: short stacking energy: -111.692 Base-Backbone interact. energy: -0.406 local terms energy: -110.234991 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -27.597 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -483.181337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.181337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.501927 (E_RNA) where: Base-Base interactions energy: -335.996 where: short stacking energy: -140.862 Base-Backbone interact. energy: -0.233 local terms energy: -147.272347 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -38.305 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -460.529737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.529737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.569554 (E_RNA) where: Base-Base interactions energy: -309.473 where: short stacking energy: -149.939 Base-Backbone interact. energy: -0.099 local terms energy: -150.997013 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -46.561 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -459.838962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.838962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.971497 (E_RNA) where: Base-Base interactions energy: -316.599 where: short stacking energy: -138.579 Base-Backbone interact. energy: -0.001 local terms energy: -143.371221 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -42.479 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: 6 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -439.628414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.628414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.049816 (E_RNA) where: Base-Base interactions energy: -291.475 where: short stacking energy: -140.550 Base-Backbone interact. energy: -0.013 local terms energy: -148.562321 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -41.561 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: 5, replica: 3 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -427.719176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.719176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.431380 (E_RNA) where: Base-Base interactions energy: -299.841 where: short stacking energy: -123.924 Base-Backbone interact. energy: -0.126 local terms energy: -128.464701 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -18.204 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -36.537 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: 6, replica: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -410.585956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.585956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.781300 (E_RNA) where: Base-Base interactions energy: -274.139 where: short stacking energy: -127.398 Base-Backbone interact. energy: -0.047 local terms energy: -136.595380 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -39.603 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: 9 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -407.164739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.164739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.392821 (E_RNA) where: Base-Base interactions energy: -285.434 where: short stacking energy: -134.888 Base-Backbone interact. energy: -0.309 local terms energy: -122.650234 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -41.661 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -368.602582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.602582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.746215 (E_RNA) where: Base-Base interactions energy: -241.002 where: short stacking energy: -105.335 Base-Backbone interact. energy: -0.011 local terms energy: -127.733550 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -36.339 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: 7 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -369.698092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.698092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.869383 (E_RNA) where: Base-Base interactions energy: -245.455 where: short stacking energy: -112.997 Base-Backbone interact. energy: -0.720 local terms energy: -124.693709 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -34.440 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: 10, replica: 1 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -360.852675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.852675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.195699 (E_RNA) where: Base-Base interactions energy: -239.179 where: short stacking energy: -114.372 Base-Backbone interact. energy: -1.023 local terms energy: -120.993225 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -34.286 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: 1, replica: 2 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -474.556227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.556227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.652874 (E_RNA) where: Base-Base interactions energy: -331.208 where: short stacking energy: -138.914 Base-Backbone interact. energy: 0.022 local terms energy: -143.466002 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -40.119 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: 10 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -458.792644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.792644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.989158 (E_RNA) where: Base-Base interactions energy: -313.104 where: short stacking energy: -136.919 Base-Backbone interact. energy: -1.950 local terms energy: -143.934624 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -42.192 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -448.201105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.201105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.003021 (E_RNA) where: Base-Base interactions energy: -310.374 where: short stacking energy: -139.488 Base-Backbone interact. energy: -0.003 local terms energy: -138.625797 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -43.109 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -444.868585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.868585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.114383 (E_RNA) where: Base-Base interactions energy: -305.962 where: short stacking energy: -142.899 Base-Backbone interact. energy: -0.003 local terms energy: -139.149670 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -40.218 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: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -423.652775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.652775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.751938 (E_RNA) where: Base-Base interactions energy: -294.108 where: short stacking energy: -134.057 Base-Backbone interact. energy: -0.373 local terms energy: -129.270597 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -37.786 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: 3 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -418.241910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.241910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.897267 (E_RNA) where: Base-Base interactions energy: -287.515 where: short stacking energy: -111.814 Base-Backbone interact. energy: -0.363 local terms energy: -131.020048 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -35.465 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: 7, replica: 9 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -396.288765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.288765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.102908 (E_RNA) where: Base-Base interactions energy: -264.995 where: short stacking energy: -116.238 Base-Backbone interact. energy: -0.002 local terms energy: -133.105565 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -40.741 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -378.327497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.327497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.713212 (E_RNA) where: Base-Base interactions energy: -248.100 where: short stacking energy: -107.863 Base-Backbone interact. energy: -0.048 local terms energy: -131.565574 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -38.424 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: 9, replica: 1 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -359.001740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.001740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.520514 (E_RNA) where: Base-Base interactions energy: -238.155 where: short stacking energy: -124.410 Base-Backbone interact. energy: -0.087 local terms energy: -121.278941 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -33.974 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: 10, replica: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -376.822816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.822816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.122229 (E_RNA) where: Base-Base interactions energy: -250.923 where: short stacking energy: -99.530 Base-Backbone interact. energy: -0.199 local terms energy: -127.000666 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -28.814 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: 1, replica: 2 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -477.894621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.894621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.144401 (E_RNA) where: Base-Base interactions energy: -329.607 where: short stacking energy: -135.936 Base-Backbone interact. energy: -0.602 local terms energy: -147.935792 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -40.937 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: 5 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -475.874897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.874897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.203713 (E_RNA) where: Base-Base interactions energy: -331.717 where: short stacking energy: -151.595 Base-Backbone interact. energy: -0.029 local terms energy: -146.457673 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -43.176 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -459.044106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.044106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.099703 (E_RNA) where: Base-Base interactions energy: -316.596 where: short stacking energy: -139.317 Base-Backbone interact. energy: -0.519 local terms energy: -141.985062 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -42.153 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: 6 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -433.205753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.205753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.424437 (E_RNA) where: Base-Base interactions energy: -286.387 where: short stacking energy: -132.994 Base-Backbone interact. energy: -0.960 local terms energy: -146.076698 where: bonds (distance) C4'-P energy: -31.615 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -44.601 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: 5, replica: 4 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -446.733331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.733331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.229981 (E_RNA) where: Base-Base interactions energy: -305.443 where: short stacking energy: -142.282 Base-Backbone interact. energy: -0.394 local terms energy: -141.393657 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -43.667 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -371.238681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.238681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.654560 (E_RNA) where: Base-Base interactions energy: -256.926 where: short stacking energy: -118.192 Base-Backbone interact. energy: -0.448 local terms energy: -114.280611 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -36.364 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -412.260164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.260164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.436397 (E_RNA) where: Base-Base interactions energy: -287.054 where: short stacking energy: -135.049 Base-Backbone interact. energy: -0.062 local terms energy: -125.320062 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -42.493 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: 8 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -371.608101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.608101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.244244 (E_RNA) where: Base-Base interactions energy: -254.565 where: short stacking energy: -116.363 Base-Backbone interact. energy: 3.571 local terms energy: -121.250722 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -29.149 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: 9, replica: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -355.090377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.090377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.205458 (E_RNA) where: Base-Base interactions energy: -235.685 where: short stacking energy: -108.102 Base-Backbone interact. energy: -0.032 local terms energy: -121.488591 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -32.464 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -382.248951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.248951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.403769 (E_RNA) where: Base-Base interactions energy: -261.785 where: short stacking energy: -116.616 Base-Backbone interact. energy: -0.516 local terms energy: -120.103010 where: bonds (distance) C4'-P energy: -12.190 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -36.843 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -479.745417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.745417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.837774 (E_RNA) where: Base-Base interactions energy: -336.601 where: short stacking energy: -143.974 Base-Backbone interact. energy: -0.173 local terms energy: -143.064634 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -37.663 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: 5 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -454.616540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.616540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.932601 (E_RNA) where: Base-Base interactions energy: -308.001 where: short stacking energy: -139.882 Base-Backbone interact. energy: -0.125 local terms energy: -146.805971 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -42.535 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: 3, replica: 10 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -455.124064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.124064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.168706 (E_RNA) where: Base-Base interactions energy: -309.408 where: short stacking energy: -139.499 Base-Backbone interact. energy: 0.601 local terms energy: -146.362366 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -42.263 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: 6 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -439.911510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.911510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.991318 (E_RNA) where: Base-Base interactions energy: -296.296 where: short stacking energy: -139.594 Base-Backbone interact. energy: -0.026 local terms energy: -143.669336 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -42.134 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: 212 Temperature: 1.100000 Total energy: -395.536878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.536878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.933141 (E_RNA) where: Base-Base interactions energy: -268.891 where: short stacking energy: -121.058 Base-Backbone interact. energy: -0.238 local terms energy: -127.804618 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -36.552 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -439.339662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.339662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.851313 (E_RNA) where: Base-Base interactions energy: -299.690 where: short stacking energy: -141.120 Base-Backbone interact. energy: -0.172 local terms energy: -139.988848 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -44.277 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: 8 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -395.317685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.317685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.629906 (E_RNA) where: Base-Base interactions energy: -261.451 where: short stacking energy: -133.126 Base-Backbone interact. energy: -0.214 local terms energy: -133.964559 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -34.640 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: 8, replica: 3 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -391.446787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.446787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.727215 (E_RNA) where: Base-Base interactions energy: -260.899 where: short stacking energy: -115.734 Base-Backbone interact. energy: -1.388 local terms energy: -129.440954 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -34.518 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -350.212222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.212222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.430123 (E_RNA) where: Base-Base interactions energy: -236.408 where: short stacking energy: -108.505 Base-Backbone interact. energy: -0.171 local terms energy: -113.851159 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -29.318 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: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -344.602843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.602843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.574754 (E_RNA) where: Base-Base interactions energy: -233.320 where: short stacking energy: -105.086 Base-Backbone interact. energy: -0.350 local terms energy: -112.905187 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -31.015 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -478.412023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.412023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.462152 (E_RNA) where: Base-Base interactions energy: -330.863 where: short stacking energy: -141.954 Base-Backbone interact. energy: -0.315 local terms energy: -147.283753 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -37.054 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -465.356523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.356523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.554308 (E_RNA) where: Base-Base interactions energy: -320.737 where: short stacking energy: -146.786 Base-Backbone interact. energy: -0.419 local terms energy: -144.398253 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -45.508 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -447.864627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.864627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.305211 (E_RNA) where: Base-Base interactions energy: -304.856 where: short stacking energy: -143.837 Base-Backbone interact. energy: -0.054 local terms energy: -143.395513 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -43.262 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: 6 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -447.209615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.209615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.381003 (E_RNA) where: Base-Base interactions energy: -300.559 where: short stacking energy: -142.796 Base-Backbone interact. energy: -0.300 local terms energy: -146.521796 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -43.289 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: 213 Temperature: 1.100000 Total energy: -397.537930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.537930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.442053 (E_RNA) where: Base-Base interactions energy: -275.421 where: short stacking energy: -127.000 Base-Backbone interact. energy: -0.192 local terms energy: -123.829203 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -38.056 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -405.554530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.554530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.255096 (E_RNA) where: Base-Base interactions energy: -269.705 where: short stacking energy: -121.796 Base-Backbone interact. energy: -0.356 local terms energy: -136.194548 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -37.665 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: 7, replica: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -375.326073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.326073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.621782 (E_RNA) where: Base-Base interactions energy: -248.717 where: short stacking energy: -108.031 Base-Backbone interact. energy: -0.314 local terms energy: -126.590344 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -36.007 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: 8, replica: 3 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -347.282588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.282588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.549125 (E_RNA) where: Base-Base interactions energy: -230.218 where: short stacking energy: -104.640 Base-Backbone interact. energy: -0.545 local terms energy: -116.785691 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -28.581 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: 7 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -365.938314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.938314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.112686 (E_RNA) where: Base-Base interactions energy: -248.989 where: short stacking energy: -115.397 Base-Backbone interact. energy: -0.304 local terms energy: -116.820270 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -31.784 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: 10, replica: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -331.012557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.012557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.460432 (E_RNA) where: Base-Base interactions energy: -222.123 where: short stacking energy: -99.487 Base-Backbone interact. energy: -0.293 local terms energy: -109.044013 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -27.835 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: 1, replica: 2 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -479.217898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.217898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.257667 (E_RNA) where: Base-Base interactions energy: -333.181 where: short stacking energy: -145.983 Base-Backbone interact. energy: -1.021 local terms energy: -145.055187 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -40.880 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: 5 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -464.189327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.189327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.288384 (E_RNA) where: Base-Base interactions energy: -313.255 where: short stacking energy: -161.086 Base-Backbone interact. energy: -0.165 local terms energy: -150.867932 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -43.537 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: 6 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -444.211648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.211648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.257333 (E_RNA) where: Base-Base interactions energy: -295.631 where: short stacking energy: -138.728 Base-Backbone interact. energy: -0.501 local terms energy: -148.125536 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -42.370 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -438.844063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.844063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.982872 (E_RNA) where: Base-Base interactions energy: -291.287 where: short stacking energy: -139.155 Base-Backbone interact. energy: -0.576 local terms energy: -147.119631 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -42.181 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: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -427.367680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.367680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.602889 (E_RNA) where: Base-Base interactions energy: -290.055 where: short stacking energy: -137.609 Base-Backbone interact. energy: -0.007 local terms energy: -137.541489 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -43.934 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: 6, replica: 9 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -403.881990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.881990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.363848 (E_RNA) where: Base-Base interactions energy: -282.777 where: short stacking energy: -129.288 Base-Backbone interact. energy: -0.198 local terms energy: -121.388545 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -38.018 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: 214 Temperature: 1.200000 Total energy: -379.253591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.253591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.344133 (E_RNA) where: Base-Base interactions energy: -262.017 where: short stacking energy: -127.165 Base-Backbone interact. energy: -0.381 local terms energy: -116.945458 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -37.617 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: 8, replica: 8 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -365.602915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.602915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.692516 (E_RNA) where: Base-Base interactions energy: -246.647 where: short stacking energy: -113.840 Base-Backbone interact. energy: -0.077 local terms energy: -118.968752 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -31.591 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -361.831062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.831062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.248124 (E_RNA) where: Base-Base interactions energy: -241.622 where: short stacking energy: -103.631 Base-Backbone interact. energy: -0.396 local terms energy: -120.229444 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -32.910 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: 10, replica: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -378.315042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.315042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.487960 (E_RNA) where: Base-Base interactions energy: -262.931 where: short stacking energy: -110.055 Base-Backbone interact. energy: -0.326 local terms energy: -115.231620 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -20.347 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -36.827 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -479.099012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.099012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.234654 (E_RNA) where: Base-Base interactions energy: -333.525 where: short stacking energy: -147.439 Base-Backbone interact. energy: -0.319 local terms energy: -145.391120 where: bonds (distance) C4'-P energy: -30.769 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -37.817 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -461.037865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.037865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.234614 (E_RNA) where: Base-Base interactions energy: -316.831 where: short stacking energy: -149.255 Base-Backbone interact. energy: -0.007 local terms energy: -144.396530 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -44.736 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -457.489633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.489633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.515373 (E_RNA) where: Base-Base interactions energy: -315.820 where: short stacking energy: -136.372 Base-Backbone interact. energy: -0.284 local terms energy: -141.411243 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -39.548 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -455.579912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.579912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.779453 (E_RNA) where: Base-Base interactions energy: -317.857 where: short stacking energy: -142.490 Base-Backbone interact. energy: -0.222 local terms energy: -137.700378 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -42.555 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: 10 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -427.379913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.379913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.642274 (E_RNA) where: Base-Base interactions energy: -295.831 where: short stacking energy: -138.967 Base-Backbone interact. energy: -0.053 local terms energy: -131.758143 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -40.362 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: 215 Temperature: 1.150000 Total energy: -398.697646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.697646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.829384 (E_RNA) where: Base-Base interactions energy: -267.413 where: short stacking energy: -119.758 Base-Backbone interact. energy: -0.270 local terms energy: -131.146511 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -34.112 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -376.362448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.362448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.629852 (E_RNA) where: Base-Base interactions energy: -258.738 where: short stacking energy: -117.136 Base-Backbone interact. energy: -0.770 local terms energy: -117.121854 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -29.173 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: 8, replica: 8 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -372.481095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.481095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.575186 (E_RNA) where: Base-Base interactions energy: -259.385 where: short stacking energy: -115.478 Base-Backbone interact. energy: -0.257 local terms energy: -112.933562 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -9.544 tors. eta vs tors. theta energy: -36.006 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -376.157956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.157956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.939793 (E_RNA) where: Base-Base interactions energy: -263.122 where: short stacking energy: -121.763 Base-Backbone interact. energy: -0.108 local terms energy: -114.710606 where: bonds (distance) C4'-P energy: -13.532 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -32.989 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: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -350.655683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.655683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.137601 (E_RNA) where: Base-Base interactions energy: -241.801 where: short stacking energy: -113.053 Base-Backbone interact. energy: 0.567 local terms energy: -111.903536 where: bonds (distance) C4'-P energy: -11.570 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -9.923 tors. eta vs tors. theta energy: -39.537 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -483.751100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.751100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.154609 (E_RNA) where: Base-Base interactions energy: -325.484 where: short stacking energy: -141.285 Base-Backbone interact. energy: -0.450 local terms energy: -158.220730 where: bonds (distance) C4'-P energy: -31.119 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -43.678 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: 2, replica: 6 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -468.107554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.107554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.172540 (E_RNA) where: Base-Base interactions energy: -315.974 where: short stacking energy: -148.102 Base-Backbone interact. energy: -0.122 local terms energy: -152.076558 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -41.839 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: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -462.851064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.851064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.280166 (E_RNA) where: Base-Base interactions energy: -312.876 where: short stacking energy: -133.572 Base-Backbone interact. energy: -1.196 local terms energy: -149.207581 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -41.542 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: 4, replica: 4 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -455.558727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.558727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.576814 (E_RNA) where: Base-Base interactions energy: -315.630 where: short stacking energy: -136.214 Base-Backbone interact. energy: -0.570 local terms energy: -139.376307 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -39.221 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -438.918187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.918187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.050128 (E_RNA) where: Base-Base interactions energy: -306.386 where: short stacking energy: -141.334 Base-Backbone interact. energy: -0.590 local terms energy: -132.074319 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -43.267 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -389.545436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.545436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.043974 (E_RNA) where: Base-Base interactions energy: -267.566 where: short stacking energy: -122.732 Base-Backbone interact. energy: -0.460 local terms energy: -122.017566 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -32.426 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: 7, replica: 8 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -378.918262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.918262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.080318 (E_RNA) where: Base-Base interactions energy: -259.172 where: short stacking energy: -114.725 Base-Backbone interact. energy: -0.106 local terms energy: -119.802139 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -36.735 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -339.316304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.316304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.833274 (E_RNA) where: Base-Base interactions energy: -224.432 where: short stacking energy: -106.002 Base-Backbone interact. energy: -0.761 local terms energy: -115.640280 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -30.326 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -353.495542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.495542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.075591 (E_RNA) where: Base-Base interactions energy: -246.150 where: short stacking energy: -123.737 Base-Backbone interact. energy: -0.022 local terms energy: -107.903324 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -18.492 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -31.103 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: 10, replica: 1 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -341.176506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.176506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.487600 (E_RNA) where: Base-Base interactions energy: -227.301 where: short stacking energy: -112.549 Base-Backbone interact. energy: -0.625 local terms energy: -113.561275 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -28.742 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: 2 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -488.128708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.128708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.436911 (E_RNA) where: Base-Base interactions energy: -339.113 where: short stacking energy: -149.150 Base-Backbone interact. energy: -0.327 local terms energy: -148.996971 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -40.572 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: 2, replica: 5 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -479.324654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.324654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.842813 (E_RNA) where: Base-Base interactions energy: -326.301 where: short stacking energy: -146.635 Base-Backbone interact. energy: -0.332 local terms energy: -154.209813 where: bonds (distance) C4'-P energy: -30.986 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -40.515 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -458.349799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.349799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.568158 (E_RNA) where: Base-Base interactions energy: -305.043 where: short stacking energy: -139.766 Base-Backbone interact. energy: -0.041 local terms energy: -153.484248 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -44.260 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: 217 Temperature: 1.050000 Total energy: -458.457071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.457071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.544489 (E_RNA) where: Base-Base interactions energy: -316.363 where: short stacking energy: -137.201 Base-Backbone interact. energy: -1.710 local terms energy: -140.471220 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -39.126 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -439.061696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.061696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.126239 (E_RNA) where: Base-Base interactions energy: -291.316 where: short stacking energy: -134.604 Base-Backbone interact. energy: -1.910 local terms energy: -145.900464 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -43.049 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -392.696828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.696828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.862859 (E_RNA) where: Base-Base interactions energy: -263.112 where: short stacking energy: -119.575 Base-Backbone interact. energy: -0.088 local terms energy: -129.663508 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -35.654 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: 9 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -405.583297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.583297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.583453 (E_RNA) where: Base-Base interactions energy: -265.657 where: short stacking energy: -118.434 Base-Backbone interact. energy: -0.228 local terms energy: -140.698900 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -41.623 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: 7 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -375.676454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.676454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.956893 (E_RNA) where: Base-Base interactions energy: -250.359 where: short stacking energy: -107.092 Base-Backbone interact. energy: -0.211 local terms energy: -125.386840 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -25.784 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -361.992172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.992172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.464306 (E_RNA) where: Base-Base interactions energy: -250.534 where: short stacking energy: -116.503 Base-Backbone interact. energy: -0.189 local terms energy: -111.741835 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -16.587 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -35.901 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: 10, replica: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -347.902132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.902132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.828547 (E_RNA) where: Base-Base interactions energy: -244.134 where: short stacking energy: -110.460 Base-Backbone interact. energy: -0.822 local terms energy: -103.872351 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -11.461 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -29.789 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: 1, replica: 2 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -482.539238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.539238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.665805 (E_RNA) where: Base-Base interactions energy: -335.022 where: short stacking energy: -143.340 Base-Backbone interact. energy: -0.096 local terms energy: -147.547284 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -39.249 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: 5 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -461.637613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.637613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.859796 (E_RNA) where: Base-Base interactions energy: -317.463 where: short stacking energy: -141.166 Base-Backbone interact. energy: -1.315 local terms energy: -143.080966 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -38.295 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: 10 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -455.417493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.417493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.871402 (E_RNA) where: Base-Base interactions energy: -310.163 where: short stacking energy: -138.899 Base-Backbone interact. energy: -0.788 local terms energy: -144.921023 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -40.675 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: 4, replica: 6 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -442.225852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.225852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.382420 (E_RNA) where: Base-Base interactions energy: -299.535 where: short stacking energy: -145.725 Base-Backbone interact. energy: 0.041 local terms energy: -142.888455 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -44.268 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -411.742714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.742714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.089257 (E_RNA) where: Base-Base interactions energy: -280.477 where: short stacking energy: -132.200 Base-Backbone interact. energy: -0.417 local terms energy: -131.195377 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -40.062 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: 6, replica: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -446.045437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.045437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.100709 (E_RNA) where: Base-Base interactions energy: -304.949 where: short stacking energy: -149.820 Base-Backbone interact. energy: -0.999 local terms energy: -140.152668 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -43.661 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -383.789113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.789113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.269532 (E_RNA) where: Base-Base interactions energy: -260.602 where: short stacking energy: -132.072 Base-Backbone interact. energy: -0.640 local terms energy: -123.028518 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -32.644 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -370.609499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.609499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.873879 (E_RNA) where: Base-Base interactions energy: -254.486 where: short stacking energy: -125.519 Base-Backbone interact. energy: 0.545 local terms energy: -118.932140 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -22.392 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -39.731 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -355.184856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.184856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.703979 (E_RNA) where: Base-Base interactions energy: -235.521 where: short stacking energy: -116.702 Base-Backbone interact. energy: -0.517 local terms energy: -119.665529 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -32.846 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: 10, replica: 3 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -352.651616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.651616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.131088 (E_RNA) where: Base-Base interactions energy: -235.699 where: short stacking energy: -108.808 Base-Backbone interact. energy: -0.441 local terms energy: -116.991006 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -28.270 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: 1, replica: 2 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -483.152519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.152519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.413843 (E_RNA) where: Base-Base interactions energy: -333.511 where: short stacking energy: -141.980 Base-Backbone interact. energy: -0.681 local terms energy: -149.222040 where: bonds (distance) C4'-P energy: -29.781 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -41.920 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -463.965667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.965667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.160178 (E_RNA) where: Base-Base interactions energy: -315.768 where: short stacking energy: -141.783 Base-Backbone interact. energy: -0.225 local terms energy: -148.167066 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -42.043 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -479.915738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.915738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.984901 (E_RNA) where: Base-Base interactions energy: -332.810 where: short stacking energy: -138.129 Base-Backbone interact. energy: -1.831 local terms energy: -145.344113 where: bonds (distance) C4'-P energy: -33.138 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -41.094 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: 8 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -435.360810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.360810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.568906 (E_RNA) where: Base-Base interactions energy: -282.572 where: short stacking energy: -134.910 Base-Backbone interact. energy: -0.009 local terms energy: -152.987186 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -41.629 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -429.176668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.176668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.484545 (E_RNA) where: Base-Base interactions energy: -301.336 where: short stacking energy: -115.799 Base-Backbone interact. energy: -0.394 local terms energy: -127.754714 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -33.444 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: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -409.194155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.194155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.951337 (E_RNA) where: Base-Base interactions energy: -275.584 where: short stacking energy: -119.203 Base-Backbone interact. energy: -1.010 local terms energy: -133.357581 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -37.494 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -382.525074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.525074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.804149 (E_RNA) where: Base-Base interactions energy: -256.410 where: short stacking energy: -126.879 Base-Backbone interact. energy: -0.107 local terms energy: -126.288021 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -32.490 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: 9 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -372.683723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.683723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.160967 (E_RNA) where: Base-Base interactions energy: -255.751 where: short stacking energy: -123.772 Base-Backbone interact. energy: -1.051 local terms energy: -118.358943 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -9.222 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -38.628 Dist. restrs. and SS energy: 2.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -361.898629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.898629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.213024 (E_RNA) where: Base-Base interactions energy: -235.940 where: short stacking energy: -117.028 Base-Backbone interact. energy: -0.533 local terms energy: -125.740755 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -35.458 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: 219 Temperature: 1.350000 Total energy: -354.013577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.013577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.132627 (E_RNA) where: Base-Base interactions energy: -247.863 where: short stacking energy: -101.868 Base-Backbone interact. energy: -0.717 local terms energy: -107.552943 where: bonds (distance) C4'-P energy: -14.463 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -20.817 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -30.942 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -484.414586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.414586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.630916 (E_RNA) where: Base-Base interactions energy: -340.325 where: short stacking energy: -145.668 Base-Backbone interact. energy: -0.465 local terms energy: -143.840748 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -40.018 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -459.395744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.395744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.651153 (E_RNA) where: Base-Base interactions energy: -304.871 where: short stacking energy: -143.135 Base-Backbone interact. energy: 0.133 local terms energy: -154.913489 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -44.062 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -457.213971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.213971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.294469 (E_RNA) where: Base-Base interactions energy: -314.346 where: short stacking energy: -134.233 Base-Backbone interact. energy: -1.149 local terms energy: -141.799969 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -41.423 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: 8 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -435.087092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.087092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.460866 (E_RNA) where: Base-Base interactions energy: -299.351 where: short stacking energy: -136.205 Base-Backbone interact. energy: -0.011 local terms energy: -136.098260 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -43.095 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: 6 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -428.953045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.953045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.329227 (E_RNA) where: Base-Base interactions energy: -300.553 where: short stacking energy: -131.376 Base-Backbone interact. energy: 0.523 local terms energy: -129.300064 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -35.343 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: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -422.666200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.666200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.816050 (E_RNA) where: Base-Base interactions energy: -287.222 where: short stacking energy: -130.291 Base-Backbone interact. energy: -0.619 local terms energy: -134.975124 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -37.633 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -392.310380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.310380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.705045 (E_RNA) where: Base-Base interactions energy: -257.931 where: short stacking energy: -122.499 Base-Backbone interact. energy: -0.092 local terms energy: -134.682029 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -37.831 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: 8, replica: 9 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -378.180792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.180792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.661532 (E_RNA) where: Base-Base interactions energy: -252.499 where: short stacking energy: -110.446 Base-Backbone interact. energy: -0.326 local terms energy: -126.836828 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -27.514 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: 9, replica: 3 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -373.969336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.969336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.150419 (E_RNA) where: Base-Base interactions energy: -247.231 where: short stacking energy: -119.195 Base-Backbone interact. energy: -0.100 local terms energy: -126.819494 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -33.300 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -348.015429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.015429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.307283 (E_RNA) where: Base-Base interactions energy: -225.537 where: short stacking energy: -99.513 Base-Backbone interact. energy: -0.917 local terms energy: -121.853871 where: bonds (distance) C4'-P energy: -15.754 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -30.451 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: 221 Temperature: 0.900000 Total energy: -486.319294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.319294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.462145 (E_RNA) where: Base-Base interactions energy: -334.339 where: short stacking energy: -144.536 Base-Backbone interact. energy: -0.716 local terms energy: -151.407812 where: bonds (distance) C4'-P energy: -31.254 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -40.718 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: 2, replica: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -471.037584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.037584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.280268 (E_RNA) where: Base-Base interactions energy: -332.807 where: short stacking energy: -142.053 Base-Backbone interact. energy: -0.035 local terms energy: -138.438799 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -39.193 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: 10 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -449.337440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.337440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.478956 (E_RNA) where: Base-Base interactions energy: -300.348 where: short stacking energy: -145.663 Base-Backbone interact. energy: -0.007 local terms energy: -150.124600 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -43.752 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: 6 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -440.519239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.519239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.771528 (E_RNA) where: Base-Base interactions energy: -295.210 where: short stacking energy: -137.676 Base-Backbone interact. energy: -0.047 local terms energy: -146.513748 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -42.443 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: 5, replica: 8 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -438.501112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.501112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.828058 (E_RNA) where: Base-Base interactions energy: -300.892 where: short stacking energy: -139.847 Base-Backbone interact. energy: -0.039 local terms energy: -137.897291 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -43.679 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: 221 Temperature: 1.150000 Total energy: -413.711048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.711048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.023081 (E_RNA) where: Base-Base interactions energy: -278.447 where: short stacking energy: -136.509 Base-Backbone interact. energy: 0.171 local terms energy: -135.747008 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -45.390 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: 7, replica: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -418.757451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.757451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.938271 (E_RNA) where: Base-Base interactions energy: -286.639 where: short stacking energy: -118.321 Base-Backbone interact. energy: -0.728 local terms energy: -131.571670 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -36.674 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: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -376.329886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.329886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.430625 (E_RNA) where: Base-Base interactions energy: -254.376 where: short stacking energy: -109.907 Base-Backbone interact. energy: 0.647 local terms energy: -123.701367 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -27.924 Dist. restrs. and SS energy: 1.101 (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: 3 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -358.181593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.181593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.538312 (E_RNA) where: Base-Base interactions energy: -240.062 where: short stacking energy: -113.786 Base-Backbone interact. energy: 0.639 local terms energy: -119.115104 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -32.000 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: 1 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -350.446153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.446153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.775243 (E_RNA) where: Base-Base interactions energy: -238.453 where: short stacking energy: -111.856 Base-Backbone interact. energy: -0.746 local terms energy: -111.576457 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -20.105 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -31.694 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: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -479.836382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.836382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.052139 (E_RNA) where: Base-Base interactions energy: -340.034 where: short stacking energy: -145.383 Base-Backbone interact. energy: -1.312 local terms energy: -138.705943 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -38.109 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -465.765399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.765399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.212242 (E_RNA) where: Base-Base interactions energy: -322.236 where: short stacking energy: -140.065 Base-Backbone interact. energy: -0.566 local terms energy: -143.410252 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -42.272 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: 3, replica: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -442.175346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.175346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.948338 (E_RNA) where: Base-Base interactions energy: -298.791 where: short stacking energy: -140.166 Base-Backbone interact. energy: -0.159 local terms energy: -144.997568 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -42.426 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: 4, replica: 10 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -438.404254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.404254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.417990 (E_RNA) where: Base-Base interactions energy: -301.879 where: short stacking energy: -136.485 Base-Backbone interact. energy: -0.025 local terms energy: -136.513519 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -34.646 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -417.197365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.197365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.333997 (E_RNA) where: Base-Base interactions energy: -283.269 where: short stacking energy: -139.415 Base-Backbone interact. energy: -1.062 local terms energy: -134.002547 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -38.939 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -419.987712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.987712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.369572 (E_RNA) where: Base-Base interactions energy: -292.846 where: short stacking energy: -131.996 Base-Backbone interact. energy: -0.002 local terms energy: -127.521657 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -44.492 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: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -420.227940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.227940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.286578 (E_RNA) where: Base-Base interactions energy: -284.853 where: short stacking energy: -134.404 Base-Backbone interact. energy: -0.062 local terms energy: -135.371491 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -43.820 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -380.113136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.113136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.439303 (E_RNA) where: Base-Base interactions energy: -254.866 where: short stacking energy: -129.752 Base-Backbone interact. energy: -0.277 local terms energy: -125.296257 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -37.241 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: 222 Temperature: 1.300000 Total energy: -350.909499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.909499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.613860 (E_RNA) where: Base-Base interactions energy: -246.780 where: short stacking energy: -110.119 Base-Backbone interact. energy: -0.421 local terms energy: -104.412530 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -19.279 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -27.477 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: 10, replica: 3 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -354.995764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.995764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.225024 (E_RNA) where: Base-Base interactions energy: -248.175 where: short stacking energy: -117.128 Base-Backbone interact. energy: -0.550 local terms energy: -106.499826 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -12.068 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -35.820 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -482.118438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.118438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.336607 (E_RNA) where: Base-Base interactions energy: -335.337 where: short stacking energy: -142.528 Base-Backbone interact. energy: -0.686 local terms energy: -146.313338 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -38.551 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: 5 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -468.765445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.765445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.802500 (E_RNA) where: Base-Base interactions energy: -321.719 where: short stacking energy: -141.344 Base-Backbone interact. energy: -0.278 local terms energy: -146.806181 where: bonds (distance) C4'-P energy: -30.596 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -38.943 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -452.573043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.573043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.448589 (E_RNA) where: Base-Base interactions energy: -319.886 where: short stacking energy: -132.900 Base-Backbone interact. energy: -0.468 local terms energy: -134.094770 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -21.953 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -37.641 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -458.629889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.629889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.881631 (E_RNA) where: Base-Base interactions energy: -316.077 where: short stacking energy: -140.160 Base-Backbone interact. energy: -0.104 local terms energy: -142.700609 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -39.668 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: 5, replica: 7 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -432.760458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.760458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.923121 (E_RNA) where: Base-Base interactions energy: -291.059 where: short stacking energy: -142.441 Base-Backbone interact. energy: -0.053 local terms energy: -141.811504 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -41.880 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -438.046799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.046799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.486275 (E_RNA) where: Base-Base interactions energy: -299.226 where: short stacking energy: -125.735 Base-Backbone interact. energy: -0.843 local terms energy: -138.417165 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -40.664 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: 7, replica: 4 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -380.032782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.032782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.640604 (E_RNA) where: Base-Base interactions energy: -251.127 where: short stacking energy: -113.814 Base-Backbone interact. energy: -0.753 local terms energy: -128.759941 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -34.913 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -379.957666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.957666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.055217 (E_RNA) where: Base-Base interactions energy: -256.483 where: short stacking energy: -111.672 Base-Backbone interact. energy: -0.567 local terms energy: -124.005499 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -20.081 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -36.466 Dist. restrs. and SS energy: 1.098 (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: 1 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -356.492745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.492745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.751722 (E_RNA) where: Base-Base interactions energy: -244.173 where: short stacking energy: -110.653 Base-Backbone interact. energy: -0.311 local terms energy: -112.267363 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -14.388 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -27.830 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -365.610738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.610738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.971937 (E_RNA) where: Base-Base interactions energy: -241.231 where: short stacking energy: -108.076 Base-Backbone interact. energy: -0.146 local terms energy: -124.594991 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -33.411 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: 1, replica: 2 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -479.940205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.940205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.111036 (E_RNA) where: Base-Base interactions energy: -334.353 where: short stacking energy: -141.853 Base-Backbone interact. energy: -0.706 local terms energy: -145.052468 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -39.282 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -471.901571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.901571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.137867 (E_RNA) where: Base-Base interactions energy: -331.864 where: short stacking energy: -143.606 Base-Backbone interact. energy: -0.530 local terms energy: -139.743838 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -42.949 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: 10 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -456.081472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.081472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.306514 (E_RNA) where: Base-Base interactions energy: -305.821 where: short stacking energy: -134.284 Base-Backbone interact. energy: -0.105 local terms energy: -150.380738 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -41.437 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -452.115022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.115022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.076932 (E_RNA) where: Base-Base interactions energy: -312.747 where: short stacking energy: -133.596 Base-Backbone interact. energy: -0.631 local terms energy: -140.698493 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -39.444 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: 5, replica: 8 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -426.225254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.225254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.574991 (E_RNA) where: Base-Base interactions energy: -294.703 where: short stacking energy: -125.241 Base-Backbone interact. energy: -0.083 local terms energy: -132.788587 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -42.133 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -429.140855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.140855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.578692 (E_RNA) where: Base-Base interactions energy: -287.885 where: short stacking energy: -135.548 Base-Backbone interact. energy: -0.126 local terms energy: -141.568074 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -42.929 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: 9 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -378.177446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.177446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.533354 (E_RNA) where: Base-Base interactions energy: -246.714 where: short stacking energy: -113.074 Base-Backbone interact. energy: -0.281 local terms energy: -132.538186 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -37.844 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: 8, replica: 4 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -368.926417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.926417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.009237 (E_RNA) where: Base-Base interactions energy: -252.194 where: short stacking energy: -125.547 Base-Backbone interact. energy: 0.222 local terms energy: -117.037459 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -33.895 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -368.098630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.098630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.461147 (E_RNA) where: Base-Base interactions energy: -255.551 where: short stacking energy: -100.416 Base-Backbone interact. energy: -0.873 local terms energy: -112.036773 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -30.737 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: 10, replica: 3 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -342.938134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.938134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.476002 (E_RNA) where: Base-Base interactions energy: -229.776 where: short stacking energy: -96.647 Base-Backbone interact. energy: -0.322 local terms energy: -113.377424 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: -31.648 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: 2 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -482.578030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.578030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.696202 (E_RNA) where: Base-Base interactions energy: -338.133 where: short stacking energy: -149.461 Base-Backbone interact. energy: -0.565 local terms energy: -143.998947 where: bonds (distance) C4'-P energy: -30.770 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -37.473 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: 225 Temperature: 0.950000 Total energy: -461.806388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.806388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.845038 (E_RNA) where: Base-Base interactions energy: -317.062 where: short stacking energy: -136.790 Base-Backbone interact. energy: 0.699 local terms energy: -145.481990 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -38.667 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -469.757466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.757466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.269764 (E_RNA) where: Base-Base interactions energy: -325.214 where: short stacking energy: -139.464 Base-Backbone interact. energy: -0.272 local terms energy: -144.783934 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -39.491 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: 4, replica: 6 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -448.789735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.789735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.854724 (E_RNA) where: Base-Base interactions energy: -308.804 where: short stacking energy: -128.063 Base-Backbone interact. energy: -0.367 local terms energy: -141.683284 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -38.795 Dist. restrs. and SS energy: 2.065 (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: 8 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -434.316359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.316359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.490553 (E_RNA) where: Base-Base interactions energy: -294.411 where: short stacking energy: -128.192 Base-Backbone interact. energy: -0.707 local terms energy: -139.372223 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -38.158 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -401.383451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.383451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.018462 (E_RNA) where: Base-Base interactions energy: -265.217 where: short stacking energy: -134.049 Base-Backbone interact. energy: -0.895 local terms energy: -136.906500 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -21.671 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -40.130 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: 7, replica: 7 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -410.337029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.337029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.483592 (E_RNA) where: Base-Base interactions energy: -274.249 where: short stacking energy: -134.460 Base-Backbone interact. energy: -0.238 local terms energy: -135.996559 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -43.485 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: 1 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -378.522245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.522245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.744579 (E_RNA) where: Base-Base interactions energy: -252.664 where: short stacking energy: -124.606 Base-Backbone interact. energy: -0.607 local terms energy: -125.474398 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -31.012 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: 4 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -359.454045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.454045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.940268 (E_RNA) where: Base-Base interactions energy: -254.196 where: short stacking energy: -119.625 Base-Backbone interact. energy: -0.200 local terms energy: -105.543935 where: bonds (distance) C4'-P energy: -14.795 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -28.797 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: 225 Temperature: 1.350000 Total energy: -359.368095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.368095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.203455 (E_RNA) where: Base-Base interactions energy: -238.571 where: short stacking energy: -112.229 Base-Backbone interact. energy: 0.283 local terms energy: -122.915613 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -36.778 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -477.874210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.874210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.127775 (E_RNA) where: Base-Base interactions energy: -331.957 where: short stacking energy: -151.357 Base-Backbone interact. energy: -0.017 local terms energy: -146.153790 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -38.355 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: 2 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -473.513111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.513111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.787126 (E_RNA) where: Base-Base interactions energy: -331.949 where: short stacking energy: -142.087 Base-Backbone interact. energy: -1.166 local terms energy: -140.671225 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -36.456 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -467.923838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.923838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.247100 (E_RNA) where: Base-Base interactions energy: -319.896 where: short stacking energy: -140.087 Base-Backbone interact. energy: -0.227 local terms energy: -148.123834 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -42.119 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: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -451.117263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.117263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.300058 (E_RNA) where: Base-Base interactions energy: -305.585 where: short stacking energy: -140.513 Base-Backbone interact. energy: -0.953 local terms energy: -144.762827 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -41.243 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: 8 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -440.285992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.285992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.504209 (E_RNA) where: Base-Base interactions energy: -302.027 where: short stacking energy: -143.854 Base-Backbone interact. energy: -0.176 local terms energy: -138.300666 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -45.206 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: 9 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -405.668842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.668842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.191729 (E_RNA) where: Base-Base interactions energy: -267.307 where: short stacking energy: -125.838 Base-Backbone interact. energy: -0.417 local terms energy: -138.468073 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -36.221 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: 7, replica: 7 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -387.681268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.681268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.244922 (E_RNA) where: Base-Base interactions energy: -269.205 where: short stacking energy: -135.968 Base-Backbone interact. energy: -0.031 local terms energy: -120.009276 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -38.501 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -359.852922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.852922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.316435 (E_RNA) where: Base-Base interactions energy: -254.252 where: short stacking energy: -101.786 Base-Backbone interact. energy: -0.728 local terms energy: -108.336587 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -31.692 Dist. restrs. and SS energy: 3.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -362.764332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.764332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.189829 (E_RNA) where: Base-Base interactions energy: -249.510 where: short stacking energy: -109.253 Base-Backbone interact. energy: -0.422 local terms energy: -113.257272 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -19.849 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -32.257 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: 10, replica: 3 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -342.551873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.551873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.806243 (E_RNA) where: Base-Base interactions energy: -238.146 where: short stacking energy: -103.915 Base-Backbone interact. energy: 2.051 local terms energy: -108.711389 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -27.622 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -475.477737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.477737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.700213 (E_RNA) where: Base-Base interactions energy: -325.392 where: short stacking energy: -139.771 Base-Backbone interact. energy: -0.219 local terms energy: -150.089740 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -37.523 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: 227 Temperature: 0.950000 Total energy: -474.831284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.831284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.729640 (E_RNA) where: Base-Base interactions energy: -321.943 where: short stacking energy: -151.172 Base-Backbone interact. energy: -0.593 local terms energy: -153.193877 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -46.555 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -470.776460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.776460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.855853 (E_RNA) where: Base-Base interactions energy: -331.515 where: short stacking energy: -142.966 Base-Backbone interact. energy: -0.741 local terms energy: -138.599770 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -36.078 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -440.083987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.083987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.368400 (E_RNA) where: Base-Base interactions energy: -299.039 where: short stacking energy: -127.833 Base-Backbone interact. energy: -0.870 local terms energy: -140.458897 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -39.976 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: 6 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -437.936145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.936145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.945106 (E_RNA) where: Base-Base interactions energy: -306.953 where: short stacking energy: -124.323 Base-Backbone interact. energy: -0.894 local terms energy: -130.097947 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -41.717 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -382.012297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.012297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.078484 (E_RNA) where: Base-Base interactions energy: -246.487 where: short stacking energy: -127.624 Base-Backbone interact. energy: -1.728 local terms energy: -133.864075 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -36.466 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -385.923991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.923991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.224842 (E_RNA) where: Base-Base interactions energy: -256.303 where: short stacking energy: -127.531 Base-Backbone interact. energy: -0.329 local terms energy: -129.593328 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -36.012 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: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -360.749803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.749803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.155185 (E_RNA) where: Base-Base interactions energy: -232.574 where: short stacking energy: -106.387 Base-Backbone interact. energy: -0.474 local terms energy: -128.106853 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -30.048 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: 9, replica: 1 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -380.178205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.178205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.299391 (E_RNA) where: Base-Base interactions energy: -258.726 where: short stacking energy: -109.566 Base-Backbone interact. energy: -1.062 local terms energy: -122.511176 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -39.531 Dist. restrs. and SS energy: 2.121 (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: 3 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -335.815240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.815240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.383922 (E_RNA) where: Base-Base interactions energy: -224.503 where: short stacking energy: -102.860 Base-Backbone interact. energy: -0.203 local terms energy: -111.677389 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -16.795 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -30.364 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -468.685929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.685929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.895020 (E_RNA) where: Base-Base interactions energy: -316.106 where: short stacking energy: -150.358 Base-Backbone interact. energy: -0.162 local terms energy: -152.626760 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -45.399 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: 10 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -478.543987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.543987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.963439 (E_RNA) where: Base-Base interactions energy: -329.954 where: short stacking energy: -143.450 Base-Backbone interact. energy: -0.142 local terms energy: -148.867443 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -38.082 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: 3, replica: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -465.911712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.911712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.030962 (E_RNA) where: Base-Base interactions energy: -330.182 where: short stacking energy: -139.844 Base-Backbone interact. energy: -0.526 local terms energy: -135.323189 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -36.238 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -441.267341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.267341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.705726 (E_RNA) where: Base-Base interactions energy: -300.784 where: short stacking energy: -123.732 Base-Backbone interact. energy: -1.078 local terms energy: -139.843652 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -39.334 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: 5, replica: 6 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -441.001664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.001664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.844288 (E_RNA) where: Base-Base interactions energy: -303.495 where: short stacking energy: -129.598 Base-Backbone interact. energy: -0.649 local terms energy: -137.700252 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -39.254 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: 6, replica: 7 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -394.431251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.431251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.580371 (E_RNA) where: Base-Base interactions energy: -266.024 where: short stacking energy: -130.738 Base-Backbone interact. energy: -0.006 local terms energy: -129.550406 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -36.446 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: 7, replica: 9 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -400.796055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.796055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.042904 (E_RNA) where: Base-Base interactions energy: -264.310 where: short stacking energy: -127.982 Base-Backbone interact. energy: -0.008 local terms energy: -136.725596 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -37.387 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: 4 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -396.426295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.426295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.581745 (E_RNA) where: Base-Base interactions energy: -266.943 where: short stacking energy: -115.111 Base-Backbone interact. energy: -0.214 local terms energy: -130.424738 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -34.466 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -344.871352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.871352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.509740 (E_RNA) where: Base-Base interactions energy: -228.560 where: short stacking energy: -108.212 Base-Backbone interact. energy: -0.654 local terms energy: -116.295919 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -30.980 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -352.274759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.274759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.369065 (E_RNA) where: Base-Base interactions energy: -232.800 where: short stacking energy: -114.646 Base-Backbone interact. energy: 0.210 local terms energy: -119.778828 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -33.315 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: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -464.797579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.797579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.058751 (E_RNA) where: Base-Base interactions energy: -312.627 where: short stacking energy: -145.944 Base-Backbone interact. energy: -0.592 local terms energy: -151.839470 where: bonds (distance) C4'-P energy: -30.882 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -44.579 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -476.346191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.346191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.427948 (E_RNA) where: Base-Base interactions energy: -332.047 where: short stacking energy: -143.015 Base-Backbone interact. energy: -0.234 local terms energy: -144.147228 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -37.398 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: 10 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -460.731886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.731886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.102306 (E_RNA) where: Base-Base interactions energy: -318.179 where: short stacking energy: -139.122 Base-Backbone interact. energy: 0.162 local terms energy: -143.085198 where: bonds (distance) C4'-P energy: -31.259 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -40.653 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -445.745031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.745031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.827966 (E_RNA) where: Base-Base interactions energy: -305.623 where: short stacking energy: -132.299 Base-Backbone interact. energy: -0.785 local terms energy: -139.419751 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -37.369 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -444.798541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.798541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.981592 (E_RNA) where: Base-Base interactions energy: -320.630 where: short stacking energy: -131.087 Base-Backbone interact. energy: -0.768 local terms energy: -123.584354 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -37.167 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: 229 Temperature: 1.150000 Total energy: -405.512995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.512995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.548703 (E_RNA) where: Base-Base interactions energy: -280.451 where: short stacking energy: -133.390 Base-Backbone interact. energy: 0.182 local terms energy: -125.279095 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -21.006 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -38.998 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: 229 Temperature: 1.200000 Total energy: -378.278132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.278132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.438788 (E_RNA) where: Base-Base interactions energy: -255.802 where: short stacking energy: -119.533 Base-Backbone interact. energy: 0.289 local terms energy: -122.925925 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -28.758 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -365.092258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.092258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.285861 (E_RNA) where: Base-Base interactions energy: -252.414 where: short stacking energy: -107.453 Base-Backbone interact. energy: -0.467 local terms energy: -112.404564 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -28.792 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: 4 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -377.014860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.014860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.858451 (E_RNA) where: Base-Base interactions energy: -251.623 where: short stacking energy: -127.025 Base-Backbone interact. energy: -0.076 local terms energy: -126.159333 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -40.448 Dist. restrs. and SS energy: 0.844 (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: 229 Temperature: 1.350000 Total energy: -339.124010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.124010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.729003 (E_RNA) where: Base-Base interactions energy: -222.886 where: short stacking energy: -102.743 Base-Backbone interact. energy: -0.184 local terms energy: -118.658746 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -20.476 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -31.501 Dist. restrs. and SS energy: 2.605 (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: 2 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -476.024488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.024488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.154917 (E_RNA) where: Base-Base interactions energy: -334.740 where: short stacking energy: -138.313 Base-Backbone interact. energy: -0.696 local terms energy: -140.719076 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -40.040 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: 5 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -462.802053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.802053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.828074 (E_RNA) where: Base-Base interactions energy: -311.937 where: short stacking energy: -148.904 Base-Backbone interact. energy: -0.002 local terms energy: -150.888463 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -45.086 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -459.284127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.284127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.514832 (E_RNA) where: Base-Base interactions energy: -321.460 where: short stacking energy: -133.604 Base-Backbone interact. energy: 0.054 local terms energy: -138.108448 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -36.847 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: 10 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -456.227726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.227726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.485416 (E_RNA) where: Base-Base interactions energy: -311.793 where: short stacking energy: -139.811 Base-Backbone interact. energy: -0.622 local terms energy: -144.070527 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -40.035 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: 8 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -444.565613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.565613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.818672 (E_RNA) where: Base-Base interactions energy: -306.195 where: short stacking energy: -127.499 Base-Backbone interact. energy: -0.253 local terms energy: -138.370555 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -37.124 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: 7 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -414.346541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.346541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.829027 (E_RNA) where: Base-Base interactions energy: -273.345 where: short stacking energy: -126.889 Base-Backbone interact. energy: -0.009 local terms energy: -141.474481 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -42.880 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: 230 Temperature: 1.200000 Total energy: -403.573179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.573179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.735103 (E_RNA) where: Base-Base interactions energy: -275.170 where: short stacking energy: -123.245 Base-Backbone interact. energy: -0.256 local terms energy: -128.309269 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -36.492 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -363.783844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.783844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.874500 (E_RNA) where: Base-Base interactions energy: -255.047 where: short stacking energy: -113.984 Base-Backbone interact. energy: -0.399 local terms energy: -108.428843 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -16.728 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -31.967 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: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -363.382908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.382908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.685415 (E_RNA) where: Base-Base interactions energy: -257.898 where: short stacking energy: -111.673 Base-Backbone interact. energy: -0.289 local terms energy: -107.498177 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -13.524 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: -31.786 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -363.219864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.219864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.318858 (E_RNA) where: Base-Base interactions energy: -262.500 where: short stacking energy: -109.097 Base-Backbone interact. energy: 0.875 local terms energy: -103.694110 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -14.156 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -28.515 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -475.667243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.667243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.146787 (E_RNA) where: Base-Base interactions energy: -327.076 where: short stacking energy: -138.144 Base-Backbone interact. energy: -1.265 local terms energy: -147.806283 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -40.719 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -464.010877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.010877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.099495 (E_RNA) where: Base-Base interactions energy: -330.126 where: short stacking energy: -141.430 Base-Backbone interact. energy: -0.356 local terms energy: -133.618087 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -34.937 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: 5 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -447.710933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.710933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.995264 (E_RNA) where: Base-Base interactions energy: -298.300 where: short stacking energy: -146.943 Base-Backbone interact. energy: -0.015 local terms energy: -149.679883 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -45.576 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: 4, replica: 10 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -450.602822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.602822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.909632 (E_RNA) where: Base-Base interactions energy: -312.758 where: short stacking energy: -136.754 Base-Backbone interact. energy: -0.130 local terms energy: -138.020923 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -40.561 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: 8 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -409.709379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.709379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.435594 (E_RNA) where: Base-Base interactions energy: -275.964 where: short stacking energy: -129.651 Base-Backbone interact. energy: 0.043 local terms energy: -135.514841 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -31.232 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: 6, replica: 7 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -422.673656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.673656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.035426 (E_RNA) where: Base-Base interactions energy: -281.920 where: short stacking energy: -136.699 Base-Backbone interact. energy: -0.376 local terms energy: -140.739453 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -36.703 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -406.997712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.997712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.461727 (E_RNA) where: Base-Base interactions energy: -266.731 where: short stacking energy: -117.308 Base-Backbone interact. energy: -0.092 local terms energy: -142.638996 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -37.206 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -370.401556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.401556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.583984 (E_RNA) where: Base-Base interactions energy: -250.707 where: short stacking energy: -119.448 Base-Backbone interact. energy: 0.629 local terms energy: -120.506194 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -34.455 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -373.561682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.561682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.997505 (E_RNA) where: Base-Base interactions energy: -253.010 where: short stacking energy: -110.874 Base-Backbone interact. energy: -0.549 local terms energy: -120.438222 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -34.002 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: 10, replica: 4 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -359.225743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.225743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.470768 (E_RNA) where: Base-Base interactions energy: -235.768 where: short stacking energy: -114.631 Base-Backbone interact. energy: -0.171 local terms energy: -123.532009 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -31.703 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: 2 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -479.886940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.886940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.980581 (E_RNA) where: Base-Base interactions energy: -334.384 where: short stacking energy: -132.263 Base-Backbone interact. energy: -0.251 local terms energy: -145.345978 where: bonds (distance) C4'-P energy: -30.500 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -38.087 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -457.573638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.573638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.697681 (E_RNA) where: Base-Base interactions energy: -317.134 where: short stacking energy: -129.273 Base-Backbone interact. energy: -0.133 local terms energy: -140.430828 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -36.233 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: 10 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -450.801937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.801937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.336523 (E_RNA) where: Base-Base interactions energy: -308.139 where: short stacking energy: -133.565 Base-Backbone interact. energy: 0.328 local terms energy: -144.525840 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -41.489 Dist. restrs. and SS energy: 1.535 (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: 5 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -439.434739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.434739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.677479 (E_RNA) where: Base-Base interactions energy: -289.101 where: short stacking energy: -135.736 Base-Backbone interact. energy: -0.542 local terms energy: -150.035206 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -46.806 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: 5, replica: 8 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -431.676963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.676963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.633299 (E_RNA) where: Base-Base interactions energy: -297.019 where: short stacking energy: -131.963 Base-Backbone interact. energy: -0.570 local terms energy: -136.044583 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -40.897 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -409.570735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.570735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.801661 (E_RNA) where: Base-Base interactions energy: -285.960 where: short stacking energy: -133.723 Base-Backbone interact. energy: 0.873 local terms energy: -125.714174 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -37.406 Dist. restrs. and SS energy: 1.231 (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: 3 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -370.068654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.068654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.739673 (E_RNA) where: Base-Base interactions energy: -253.474 where: short stacking energy: -111.415 Base-Backbone interact. energy: -0.158 local terms energy: -117.107364 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -34.007 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: 9 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -349.847239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.847239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.102704 (E_RNA) where: Base-Base interactions energy: -237.776 where: short stacking energy: -101.793 Base-Backbone interact. energy: 0.928 local terms energy: -114.255285 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -27.131 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -365.866008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.866008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.330475 (E_RNA) where: Base-Base interactions energy: -235.851 where: short stacking energy: -102.070 Base-Backbone interact. energy: -0.095 local terms energy: -132.384530 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -30.577 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -346.358184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.358184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.805725 (E_RNA) where: Base-Base interactions energy: -222.180 where: short stacking energy: -109.015 Base-Backbone interact. energy: -0.309 local terms energy: -124.316628 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -28.396 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: 1, replica: 2 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -481.476886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.476886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.633277 (E_RNA) where: Base-Base interactions energy: -342.377 where: short stacking energy: -147.285 Base-Backbone interact. energy: -0.167 local terms energy: -139.089137 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -37.593 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -467.828062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.828062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.239065 (E_RNA) where: Base-Base interactions energy: -321.655 where: short stacking energy: -136.570 Base-Backbone interact. energy: 0.150 local terms energy: -146.734348 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -41.105 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: 3, replica: 10 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -452.415866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.415866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.607132 (E_RNA) where: Base-Base interactions energy: -311.053 where: short stacking energy: -127.426 Base-Backbone interact. energy: -0.213 local terms energy: -141.341810 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -38.807 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -458.297726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.297726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.654305 (E_RNA) where: Base-Base interactions energy: -313.289 where: short stacking energy: -147.636 Base-Backbone interact. energy: -0.172 local terms energy: -147.193545 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -44.940 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -435.920278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.920278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.756192 (E_RNA) where: Base-Base interactions energy: -303.735 where: short stacking energy: -124.734 Base-Backbone interact. energy: -0.198 local terms energy: -132.823373 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -39.043 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -435.513007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.513007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.527750 (E_RNA) where: Base-Base interactions energy: -303.952 where: short stacking energy: -131.373 Base-Backbone interact. energy: -0.148 local terms energy: -131.426969 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -34.119 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -374.963152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.963152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.271665 (E_RNA) where: Base-Base interactions energy: -254.137 where: short stacking energy: -111.372 Base-Backbone interact. energy: -0.594 local terms energy: -123.540642 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -25.444 Dist. restrs. and SS energy: 3.309 (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: 1 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -373.384346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.384346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.613454 (E_RNA) where: Base-Base interactions energy: -249.950 where: short stacking energy: -110.900 Base-Backbone interact. energy: -0.273 local terms energy: -126.390653 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -34.694 Dist. restrs. and SS energy: 3.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -388.522902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.522902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.723670 (E_RNA) where: Base-Base interactions energy: -266.003 where: short stacking energy: -112.209 Base-Backbone interact. energy: -0.311 local terms energy: -122.409062 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -40.297 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: 4 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -345.764034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.764034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.002560 (E_RNA) where: Base-Base interactions energy: -236.192 where: short stacking energy: -110.169 Base-Backbone interact. energy: -0.060 local terms energy: -109.750839 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -15.738 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: -30.567 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: 2 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -477.105366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.105366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.263645 (E_RNA) where: Base-Base interactions energy: -330.086 where: short stacking energy: -141.409 Base-Backbone interact. energy: -0.208 local terms energy: -146.969415 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -41.168 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: 2, replica: 6 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -449.924851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.924851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.602085 (E_RNA) where: Base-Base interactions energy: -306.024 where: short stacking energy: -135.210 Base-Backbone interact. energy: -0.288 local terms energy: -144.289751 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -39.865 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -451.683830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.683830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.815651 (E_RNA) where: Base-Base interactions energy: -306.271 where: short stacking energy: -141.874 Base-Backbone interact. energy: -0.666 local terms energy: -144.878587 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -37.744 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -452.323471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.323471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.553204 (E_RNA) where: Base-Base interactions energy: -314.408 where: short stacking energy: -136.508 Base-Backbone interact. energy: -1.011 local terms energy: -137.135053 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -39.886 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: 8 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -423.234507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.234507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.378325 (E_RNA) where: Base-Base interactions energy: -302.858 where: short stacking energy: -125.217 Base-Backbone interact. energy: -0.154 local terms energy: -122.365945 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -37.977 Dist. restrs. and SS energy: 2.144 (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: 3 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -421.641895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.641895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.801100 (E_RNA) where: Base-Base interactions energy: -282.167 where: short stacking energy: -125.745 Base-Backbone interact. energy: -0.538 local terms energy: -139.096112 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -39.098 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: 1 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -363.463069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.463069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.326910 (E_RNA) where: Base-Base interactions energy: -243.075 where: short stacking energy: -101.019 Base-Backbone interact. energy: -0.801 local terms energy: -120.451201 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -19.715 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -32.904 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: 8, replica: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -369.447969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.447969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.167762 (E_RNA) where: Base-Base interactions energy: -244.501 where: short stacking energy: -106.971 Base-Backbone interact. energy: -0.753 local terms energy: -124.913843 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -33.551 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -382.741124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.741124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.841281 (E_RNA) where: Base-Base interactions energy: -253.163 where: short stacking energy: -120.127 Base-Backbone interact. energy: -0.801 local terms energy: -128.877941 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -35.378 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -355.333046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.333046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.523057 (E_RNA) where: Base-Base interactions energy: -248.798 where: short stacking energy: -111.292 Base-Backbone interact. energy: -0.241 local terms energy: -108.484086 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -31.400 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: 1, replica: 2 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -485.121535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.121535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.236691 (E_RNA) where: Base-Base interactions energy: -345.147 where: short stacking energy: -144.228 Base-Backbone interact. energy: -0.219 local terms energy: -139.870572 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -38.947 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: 6 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -471.644037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.644037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.946152 (E_RNA) where: Base-Base interactions energy: -320.831 where: short stacking energy: -137.202 Base-Backbone interact. energy: 0.208 local terms energy: -151.323082 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -39.545 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: 235 Temperature: 1.000000 Total energy: -444.107828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.107828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.280123 (E_RNA) where: Base-Base interactions energy: -309.563 where: short stacking energy: -147.905 Base-Backbone interact. energy: 0.680 local terms energy: -135.396892 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -39.866 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: 4, replica: 8 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -440.705194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.705194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.433974 (E_RNA) where: Base-Base interactions energy: -308.028 where: short stacking energy: -144.620 Base-Backbone interact. energy: -0.105 local terms energy: -134.300284 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -44.072 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -443.788399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.788399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.810228 (E_RNA) where: Base-Base interactions energy: -313.118 where: short stacking energy: -128.289 Base-Backbone interact. energy: -0.210 local terms energy: -130.482846 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -34.642 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -424.064201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.064201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.661470 (E_RNA) where: Base-Base interactions energy: -295.672 where: short stacking energy: -133.678 Base-Backbone interact. energy: -0.198 local terms energy: -128.792010 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -40.023 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -413.189455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.189455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.389323 (E_RNA) where: Base-Base interactions energy: -290.158 where: short stacking energy: -119.028 Base-Backbone interact. energy: 0.234 local terms energy: -123.465248 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -31.616 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: 4 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -382.259512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.259512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.623093 (E_RNA) where: Base-Base interactions energy: -252.180 where: short stacking energy: -121.396 Base-Backbone interact. energy: -0.094 local terms energy: -130.348794 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -36.774 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: 9, replica: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -353.716128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.716128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.184496 (E_RNA) where: Base-Base interactions energy: -239.812 where: short stacking energy: -108.805 Base-Backbone interact. energy: 1.565 local terms energy: -116.937652 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -29.724 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: 10, replica: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -365.204803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.204803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.635419 (E_RNA) where: Base-Base interactions energy: -238.696 where: short stacking energy: -110.147 Base-Backbone interact. energy: -0.975 local terms energy: -125.965202 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -27.193 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: 6 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -477.768894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.768894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.016252 (E_RNA) where: Base-Base interactions energy: -326.473 where: short stacking energy: -136.959 Base-Backbone interact. energy: 1.139 local terms energy: -152.682580 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -38.445 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: 2 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -471.505815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.505815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.519007 (E_RNA) where: Base-Base interactions energy: -332.097 where: short stacking energy: -136.682 Base-Backbone interact. energy: -0.656 local terms energy: -138.766532 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -38.073 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -464.339212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.339212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.710950 (E_RNA) where: Base-Base interactions energy: -310.066 where: short stacking energy: -149.975 Base-Backbone interact. energy: -0.754 local terms energy: -153.890867 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -44.981 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: 4, replica: 8 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -447.633564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.633564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.890195 (E_RNA) where: Base-Base interactions energy: -310.627 where: short stacking energy: -143.515 Base-Backbone interact. energy: -0.306 local terms energy: -137.957996 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -40.369 Dist. restrs. and SS energy: 1.257 (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: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -438.805080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.805080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.327418 (E_RNA) where: Base-Base interactions energy: -300.681 where: short stacking energy: -123.708 Base-Backbone interact. energy: -0.171 local terms energy: -138.475658 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -40.145 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: 6, replica: 10 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -431.088550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.088550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.292383 (E_RNA) where: Base-Base interactions energy: -298.738 where: short stacking energy: -130.829 Base-Backbone interact. energy: -0.605 local terms energy: -131.949516 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -38.708 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: 7, replica: 3 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -420.213659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.213659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.427441 (E_RNA) where: Base-Base interactions energy: -287.001 where: short stacking energy: -126.389 Base-Backbone interact. energy: -0.249 local terms energy: -133.178097 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -32.830 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -383.101752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.101752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.808873 (E_RNA) where: Base-Base interactions energy: -261.934 where: short stacking energy: -134.035 Base-Backbone interact. energy: -0.137 local terms energy: -121.737616 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -17.796 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -39.883 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: 9 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -382.630956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.630956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.389827 (E_RNA) where: Base-Base interactions energy: -253.220 where: short stacking energy: -118.297 Base-Backbone interact. energy: 1.709 local terms energy: -131.879335 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -42.531 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -335.026231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.026231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.541437 (E_RNA) where: Base-Base interactions energy: -231.377 where: short stacking energy: -101.471 Base-Backbone interact. energy: -0.259 local terms energy: -103.905077 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -21.282 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -28.017 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: 1, replica: 6 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -475.497307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.497307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.589435 (E_RNA) where: Base-Base interactions energy: -328.538 where: short stacking energy: -134.248 Base-Backbone interact. energy: -0.225 local terms energy: -146.825671 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -38.169 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: 5 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -455.220293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.220293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.510209 (E_RNA) where: Base-Base interactions energy: -300.687 where: short stacking energy: -134.865 Base-Backbone interact. energy: -0.181 local terms energy: -154.641755 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -41.268 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: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -468.411993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.411993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.671542 (E_RNA) where: Base-Base interactions energy: -328.122 where: short stacking energy: -133.313 Base-Backbone interact. energy: -0.925 local terms energy: -139.624958 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -40.027 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: 4, replica: 1 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -447.088766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.088766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.416282 (E_RNA) where: Base-Base interactions energy: -305.559 where: short stacking energy: -139.551 Base-Backbone interact. energy: -1.193 local terms energy: -140.664119 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -40.567 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: 8 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -434.556299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.556299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.565912 (E_RNA) where: Base-Base interactions energy: -288.981 where: short stacking energy: -125.607 Base-Backbone interact. energy: -0.080 local terms energy: -147.504273 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -42.109 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: 6, replica: 10 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -408.804090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.804090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.083505 (E_RNA) where: Base-Base interactions energy: -295.028 where: short stacking energy: -129.718 Base-Backbone interact. energy: -0.364 local terms energy: -113.691863 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -34.161 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -413.006710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.006710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.567656 (E_RNA) where: Base-Base interactions energy: -275.735 where: short stacking energy: -125.248 Base-Backbone interact. energy: -0.659 local terms energy: -137.173492 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -42.557 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: 8, replica: 4 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -355.981698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.981698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.221705 (E_RNA) where: Base-Base interactions energy: -242.543 where: short stacking energy: -108.883 Base-Backbone interact. energy: -0.274 local terms energy: -113.404839 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -31.300 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -365.108734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.108734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.697499 (E_RNA) where: Base-Base interactions energy: -253.299 where: short stacking energy: -124.273 Base-Backbone interact. energy: -0.045 local terms energy: -114.353605 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -35.722 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -354.472510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.472510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.797098 (E_RNA) where: Base-Base interactions energy: -250.360 where: short stacking energy: -106.474 Base-Backbone interact. energy: -0.487 local terms energy: -103.950341 where: bonds (distance) C4'-P energy: -13.446 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -25.118 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: 1, replica: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -459.746772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.746772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.355929 (E_RNA) where: Base-Base interactions energy: -315.222 where: short stacking energy: -147.500 Base-Backbone interact. energy: -0.091 local terms energy: -145.043121 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -39.603 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: 2, replica: 6 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -464.943393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.943393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.470479 (E_RNA) where: Base-Base interactions energy: -318.061 where: short stacking energy: -129.423 Base-Backbone interact. energy: 0.299 local terms energy: -147.708850 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -37.056 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: 3, replica: 2 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -469.273281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.273281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.878524 (E_RNA) where: Base-Base interactions energy: -331.003 where: short stacking energy: -142.015 Base-Backbone interact. energy: -0.500 local terms energy: -138.375658 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -40.203 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: 4, replica: 1 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -456.217804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.217804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.405984 (E_RNA) where: Base-Base interactions energy: -313.048 where: short stacking energy: -135.528 Base-Backbone interact. energy: -0.234 local terms energy: -143.124290 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -41.197 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: 238 Temperature: 1.100000 Total energy: -433.020772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.020772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.687402 (E_RNA) where: Base-Base interactions energy: -299.183 where: short stacking energy: -138.027 Base-Backbone interact. energy: -0.216 local terms energy: -135.288048 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -42.050 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: 6, replica: 8 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -422.509022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.509022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.368569 (E_RNA) where: Base-Base interactions energy: -281.265 where: short stacking energy: -134.477 Base-Backbone interact. energy: -0.014 local terms energy: -143.089453 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -42.188 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: 7, replica: 3 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -407.424933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.424933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.771736 (E_RNA) where: Base-Base interactions energy: -273.099 where: short stacking energy: -124.515 Base-Backbone interact. energy: -0.315 local terms energy: -134.356879 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -40.551 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: 4 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -372.222808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.222808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.419560 (E_RNA) where: Base-Base interactions energy: -237.762 where: short stacking energy: -110.403 Base-Backbone interact. energy: -0.801 local terms energy: -133.855888 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -33.789 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: 9, replica: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -383.382056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.382056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.870777 (E_RNA) where: Base-Base interactions energy: -262.125 where: short stacking energy: -111.941 Base-Backbone interact. energy: -0.284 local terms energy: -121.460916 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -21.340 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -35.998 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -363.069958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.069958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.703324 (E_RNA) where: Base-Base interactions energy: -242.979 where: short stacking energy: -109.852 Base-Backbone interact. energy: -0.153 local terms energy: -120.572069 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -34.448 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -462.564813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.564813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.646294 (E_RNA) where: Base-Base interactions energy: -315.143 where: short stacking energy: -132.714 Base-Backbone interact. energy: -0.145 local terms energy: -147.358214 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -39.126 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: 2 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -477.573802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.573802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.759890 (E_RNA) where: Base-Base interactions energy: -339.029 where: short stacking energy: -141.816 Base-Backbone interact. energy: -0.152 local terms energy: -138.579060 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -38.860 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -457.651340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.651340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.010636 (E_RNA) where: Base-Base interactions energy: -313.568 where: short stacking energy: -141.325 Base-Backbone interact. energy: -0.061 local terms energy: -144.381691 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -39.073 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: 4, replica: 1 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -444.751485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.751485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.998943 (E_RNA) where: Base-Base interactions energy: -301.224 where: short stacking energy: -130.038 Base-Backbone interact. energy: -0.597 local terms energy: -143.178183 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -38.557 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: 10 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -415.428672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.428672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.576100 (E_RNA) where: Base-Base interactions energy: -290.854 where: short stacking energy: -126.927 Base-Backbone interact. energy: -0.016 local terms energy: -125.705253 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -39.547 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -415.587132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.587132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.793557 (E_RNA) where: Base-Base interactions energy: -278.170 where: short stacking energy: -123.972 Base-Backbone interact. energy: -0.813 local terms energy: -136.810601 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -40.714 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: 3 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -396.611223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.611223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.720006 (E_RNA) where: Base-Base interactions energy: -266.885 where: short stacking energy: -121.510 Base-Backbone interact. energy: -0.267 local terms energy: -129.567595 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -37.403 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: 4 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -381.567924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.567924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.063126 (E_RNA) where: Base-Base interactions energy: -258.862 where: short stacking energy: -121.017 Base-Backbone interact. energy: -0.519 local terms energy: -123.682261 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -34.759 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -342.443621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.443621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.483508 (E_RNA) where: Base-Base interactions energy: -219.933 where: short stacking energy: -100.040 Base-Backbone interact. energy: -0.129 local terms energy: -122.421846 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -27.471 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: 7 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -354.696274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.696274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.881016 (E_RNA) where: Base-Base interactions energy: -246.663 where: short stacking energy: -100.216 Base-Backbone interact. energy: 0.117 local terms energy: -108.334319 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -24.563 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: 240 Temperature: 0.900000 Total energy: -472.952488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.952488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.980766 (E_RNA) where: Base-Base interactions energy: -321.422 where: short stacking energy: -143.469 Base-Backbone interact. energy: -0.147 local terms energy: -152.412499 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -45.452 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: 2, replica: 2 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -483.061079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.061079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.187835 (E_RNA) where: Base-Base interactions energy: -340.101 where: short stacking energy: -141.776 Base-Backbone interact. energy: -0.428 local terms energy: -142.659684 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -36.806 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -458.289264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.289264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.659230 (E_RNA) where: Base-Base interactions energy: -319.886 where: short stacking energy: -134.895 Base-Backbone interact. energy: -0.481 local terms energy: -138.291865 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -35.231 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -446.640517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.640517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.905294 (E_RNA) where: Base-Base interactions energy: -322.225 where: short stacking energy: -136.563 Base-Backbone interact. energy: -0.132 local terms energy: -124.549068 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -36.106 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -430.903015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.903015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.311381 (E_RNA) where: Base-Base interactions energy: -294.744 where: short stacking energy: -142.576 Base-Backbone interact. energy: -0.003 local terms energy: -139.564816 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -44.711 Dist. restrs. and SS energy: 3.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -434.070995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.070995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.206191 (E_RNA) where: Base-Base interactions energy: -303.663 where: short stacking energy: -128.376 Base-Backbone interact. energy: -0.712 local terms energy: -131.831389 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -37.010 Dist. restrs. and SS energy: 2.135 (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: 3 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -400.109538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.109538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.593147 (E_RNA) where: Base-Base interactions energy: -268.805 where: short stacking energy: -127.450 Base-Backbone interact. energy: -0.002 local terms energy: -131.786433 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -41.790 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -377.718043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.718043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.940436 (E_RNA) where: Base-Base interactions energy: -246.737 where: short stacking energy: -114.905 Base-Backbone interact. energy: 0.051 local terms energy: -133.253787 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -37.387 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -362.578316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.578316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.970638 (E_RNA) where: Base-Base interactions energy: -248.788 where: short stacking energy: -113.753 Base-Backbone interact. energy: -0.722 local terms energy: -114.461192 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -23.032 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -31.203 Dist. restrs. and SS energy: 1.392 (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: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -371.731405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.731405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.229408 (E_RNA) where: Base-Base interactions energy: -251.602 where: short stacking energy: -114.558 Base-Backbone interact. energy: -0.751 local terms energy: -119.876431 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -34.980 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: 1, replica: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -464.439855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.439855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.563438 (E_RNA) where: Base-Base interactions energy: -314.272 where: short stacking energy: -148.476 Base-Backbone interact. energy: -0.001 local terms energy: -150.290269 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -44.352 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -469.063540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.063540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.144028 (E_RNA) where: Base-Base interactions energy: -314.702 where: short stacking energy: -132.465 Base-Backbone interact. energy: -0.469 local terms energy: -153.972919 where: bonds (distance) C4'-P energy: -31.123 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -37.682 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: 241 Temperature: 1.000000 Total energy: -466.828935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.828935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.002544 (E_RNA) where: Base-Base interactions energy: -327.786 where: short stacking energy: -137.778 Base-Backbone interact. energy: -0.316 local terms energy: -138.900608 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -36.769 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -433.116416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.116416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.570327 (E_RNA) where: Base-Base interactions energy: -290.243 where: short stacking energy: -140.809 Base-Backbone interact. energy: -0.005 local terms energy: -145.322769 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -41.961 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -424.272380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.272380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.513878 (E_RNA) where: Base-Base interactions energy: -300.357 where: short stacking energy: -128.010 Base-Backbone interact. energy: 0.612 local terms energy: -124.769268 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -39.923 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: 3 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -428.731901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.731901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.004143 (E_RNA) where: Base-Base interactions energy: -292.015 where: short stacking energy: -143.200 Base-Backbone interact. energy: -0.002 local terms energy: -136.987742 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -42.854 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: 241 Temperature: 1.200000 Total energy: -407.599238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.599238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.801222 (E_RNA) where: Base-Base interactions energy: -281.809 where: short stacking energy: -121.554 Base-Backbone interact. energy: 2.019 local terms energy: -128.011608 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -38.908 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: 7 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -378.471044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.471044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.175199 (E_RNA) where: Base-Base interactions energy: -251.442 where: short stacking energy: -109.868 Base-Backbone interact. energy: -0.242 local terms energy: -127.491575 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -35.621 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: 9, replica: 4 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -357.102553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.102553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.786881 (E_RNA) where: Base-Base interactions energy: -237.328 where: short stacking energy: -116.416 Base-Backbone interact. energy: 0.786 local terms energy: -121.244870 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -37.102 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: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -357.504596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.504596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.610501 (E_RNA) where: Base-Base interactions energy: -250.179 where: short stacking energy: -121.264 Base-Backbone interact. energy: -0.218 local terms energy: -107.212731 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -11.874 tors. eta vs tors. theta energy: -36.250 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -469.180174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.180174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.513804 (E_RNA) where: Base-Base interactions energy: -330.242 where: short stacking energy: -137.691 Base-Backbone interact. energy: 0.370 local terms energy: -139.641457 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -37.648 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: 2, replica: 5 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -460.747607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.747607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.177910 (E_RNA) where: Base-Base interactions energy: -314.892 where: short stacking energy: -138.261 Base-Backbone interact. energy: 0.321 local terms energy: -146.607542 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -43.016 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: 3, replica: 1 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -451.706745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.706745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.506834 (E_RNA) where: Base-Base interactions energy: -309.802 where: short stacking energy: -147.819 Base-Backbone interact. energy: -0.011 local terms energy: -143.694777 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -44.983 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -433.504259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.504259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.807621 (E_RNA) where: Base-Base interactions energy: -298.338 where: short stacking energy: -128.133 Base-Backbone interact. energy: -0.163 local terms energy: -135.307272 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -35.272 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: 3 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -421.289070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.289070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.305296 (E_RNA) where: Base-Base interactions energy: -286.076 where: short stacking energy: -139.681 Base-Backbone interact. energy: -0.571 local terms energy: -135.658750 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -40.783 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: 6, replica: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -416.024917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.024917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.715894 (E_RNA) where: Base-Base interactions energy: -286.864 where: short stacking energy: -117.629 Base-Backbone interact. energy: -0.119 local terms energy: -129.732739 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -23.379 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -36.762 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: 242 Temperature: 1.200000 Total energy: -393.417924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.417924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.860819 (E_RNA) where: Base-Base interactions energy: -267.562 where: short stacking energy: -110.292 Base-Backbone interact. energy: -1.864 local terms energy: -124.434415 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -29.926 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: 8, replica: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -359.629776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.629776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.893339 (E_RNA) where: Base-Base interactions energy: -244.132 where: short stacking energy: -106.361 Base-Backbone interact. energy: -0.253 local terms energy: -117.508390 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: -30.324 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -366.171346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.171346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.049479 (E_RNA) where: Base-Base interactions energy: -258.009 where: short stacking energy: -116.589 Base-Backbone interact. energy: -0.380 local terms energy: -108.659693 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -30.433 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: 10, replica: 4 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -351.049478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.049478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.405940 (E_RNA) where: Base-Base interactions energy: -238.560 where: short stacking energy: -112.282 Base-Backbone interact. energy: -0.084 local terms energy: -112.761562 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -30.995 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: 6 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -468.421518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.421518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.518968 (E_RNA) where: Base-Base interactions energy: -323.043 where: short stacking energy: -136.551 Base-Backbone interact. energy: -0.633 local terms energy: -144.843396 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -39.224 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -455.321667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.321667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.528460 (E_RNA) where: Base-Base interactions energy: -297.975 where: short stacking energy: -149.002 Base-Backbone interact. energy: -0.148 local terms energy: -157.405741 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -46.159 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: 1 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -448.407589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.407589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.477216 (E_RNA) where: Base-Base interactions energy: -302.857 where: short stacking energy: -145.768 Base-Backbone interact. energy: -0.096 local terms energy: -147.524346 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -44.196 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -437.397940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.397940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.255789 (E_RNA) where: Base-Base interactions energy: -304.395 where: short stacking energy: -128.002 Base-Backbone interact. energy: -0.133 local terms energy: -133.727609 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -31.045 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: 5, replica: 3 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -432.080989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.080989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.506810 (E_RNA) where: Base-Base interactions energy: -291.151 where: short stacking energy: -135.217 Base-Backbone interact. energy: -0.314 local terms energy: -141.040969 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -39.745 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: 6, replica: 10 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -414.981676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.981676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.297501 (E_RNA) where: Base-Base interactions energy: -283.220 where: short stacking energy: -132.737 Base-Backbone interact. energy: -0.011 local terms energy: -132.066217 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -40.336 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: 7 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -391.606321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.606321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.072230 (E_RNA) where: Base-Base interactions energy: -265.151 where: short stacking energy: -110.391 Base-Backbone interact. energy: 1.002 local terms energy: -127.922977 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -30.400 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: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -391.428347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.428347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.509022 (E_RNA) where: Base-Base interactions energy: -262.365 where: short stacking energy: -123.187 Base-Backbone interact. energy: -0.370 local terms energy: -129.773851 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -33.517 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: 9, replica: 9 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -367.675005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.675005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.462686 (E_RNA) where: Base-Base interactions energy: -243.558 where: short stacking energy: -118.566 Base-Backbone interact. energy: 0.929 local terms energy: -125.833737 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -31.203 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: 10, replica: 4 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -340.757621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.757621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.827915 (E_RNA) where: Base-Base interactions energy: -233.849 where: short stacking energy: -99.273 Base-Backbone interact. energy: 1.123 local terms energy: -108.101426 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -25.697 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: 6 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -473.268096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.268096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.816390 (E_RNA) where: Base-Base interactions energy: -331.732 where: short stacking energy: -137.176 Base-Backbone interact. energy: -0.570 local terms energy: -141.515079 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -33.484 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: 2, replica: 5 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -457.147282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.147282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.442247 (E_RNA) where: Base-Base interactions energy: -321.778 where: short stacking energy: -149.593 Base-Backbone interact. energy: -0.166 local terms energy: -135.497724 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -41.256 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: 2 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -430.115278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.115278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.269924 (E_RNA) where: Base-Base interactions energy: -302.899 where: short stacking energy: -127.513 Base-Backbone interact. energy: -0.219 local terms energy: -127.151265 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -32.137 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -458.741726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.741726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.304886 (E_RNA) where: Base-Base interactions energy: -314.436 where: short stacking energy: -149.450 Base-Backbone interact. energy: -0.040 local terms energy: -145.827958 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -45.535 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -431.739716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.739716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.860999 (E_RNA) where: Base-Base interactions energy: -301.650 where: short stacking energy: -142.014 Base-Backbone interact. energy: -0.003 local terms energy: -130.207827 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -42.292 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -395.843197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.843197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.490611 (E_RNA) where: Base-Base interactions energy: -266.997 where: short stacking energy: -123.654 Base-Backbone interact. energy: -0.313 local terms energy: -130.181032 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -37.631 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -416.494265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.494265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.863438 (E_RNA) where: Base-Base interactions energy: -279.360 where: short stacking energy: -134.991 Base-Backbone interact. energy: -0.020 local terms energy: -137.483190 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -41.692 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: 7 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -358.531883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.531883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.699162 (E_RNA) where: Base-Base interactions energy: -237.251 where: short stacking energy: -109.260 Base-Backbone interact. energy: -0.128 local terms energy: -121.319347 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -29.481 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -358.456678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.456678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.146561 (E_RNA) where: Base-Base interactions energy: -247.627 where: short stacking energy: -115.995 Base-Backbone interact. energy: -0.150 local terms energy: -112.369446 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -34.804 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: 10, replica: 4 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -326.151364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.151364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.932642 (E_RNA) where: Base-Base interactions energy: -209.819 where: short stacking energy: -85.241 Base-Backbone interact. energy: -1.258 local terms energy: -115.856142 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -28.180 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: 6 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -472.454789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.454789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.491326 (E_RNA) where: Base-Base interactions energy: -330.673 where: short stacking energy: -140.352 Base-Backbone interact. energy: -0.205 local terms energy: -141.613623 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -41.537 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -468.015900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.015900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.208305 (E_RNA) where: Base-Base interactions energy: -329.998 where: short stacking energy: -140.516 Base-Backbone interact. energy: 0.111 local terms energy: -138.320722 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -38.228 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: 3, replica: 5 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -446.805786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.805786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.029710 (E_RNA) where: Base-Base interactions energy: -300.445 where: short stacking energy: -141.260 Base-Backbone interact. energy: -0.017 local terms energy: -146.568033 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -42.946 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: 4, replica: 3 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -437.963580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.963580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.003783 (E_RNA) where: Base-Base interactions energy: -300.533 where: short stacking energy: -132.202 Base-Backbone interact. energy: -0.017 local terms energy: -138.453818 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -41.935 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: 5, replica: 1 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -441.107749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.107749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.960443 (E_RNA) where: Base-Base interactions energy: -307.059 where: short stacking energy: -138.078 Base-Backbone interact. energy: -0.394 local terms energy: -135.507429 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -42.085 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -411.720283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.720283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.407016 (E_RNA) where: Base-Base interactions energy: -271.439 where: short stacking energy: -129.320 Base-Backbone interact. energy: -0.613 local terms energy: -142.355265 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -40.081 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -400.858220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.858220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.991953 (E_RNA) where: Base-Base interactions energy: -262.703 where: short stacking energy: -121.090 Base-Backbone interact. energy: -0.918 local terms energy: -137.370747 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -34.953 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: 9 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -373.245156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.245156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.029756 (E_RNA) where: Base-Base interactions energy: -247.722 where: short stacking energy: -122.712 Base-Backbone interact. energy: -0.061 local terms energy: -126.247456 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -37.842 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: 9, replica: 7 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -355.122001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.122001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.373859 (E_RNA) where: Base-Base interactions energy: -230.350 where: short stacking energy: -109.342 Base-Backbone interact. energy: -0.322 local terms energy: -124.702054 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -25.337 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: 4 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -383.440427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.440427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.229041 (E_RNA) where: Base-Base interactions energy: -276.742 where: short stacking energy: -129.448 Base-Backbone interact. energy: -0.282 local terms energy: -108.205241 where: bonds (distance) C4'-P energy: -7.636 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -19.789 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -37.481 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -475.927494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.927494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.012420 (E_RNA) where: Base-Base interactions energy: -335.501 where: short stacking energy: -143.432 Base-Backbone interact. energy: -0.902 local terms energy: -139.609000 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -38.538 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: 2 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -470.990927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.990927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.208503 (E_RNA) where: Base-Base interactions energy: -324.066 where: short stacking energy: -131.814 Base-Backbone interact. energy: 0.636 local terms energy: -147.777550 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -39.428 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: 5 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -451.421441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.421441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.635902 (E_RNA) where: Base-Base interactions energy: -301.803 where: short stacking energy: -138.303 Base-Backbone interact. energy: -0.217 local terms energy: -149.615275 where: bonds (distance) C4'-P energy: -29.441 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -38.388 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: 3 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -443.813316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.813316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.463739 (E_RNA) where: Base-Base interactions energy: -297.807 where: short stacking energy: -146.499 Base-Backbone interact. energy: -0.320 local terms energy: -148.336737 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -44.087 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -399.636155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.636155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.011634 (E_RNA) where: Base-Base interactions energy: -262.929 where: short stacking energy: -118.225 Base-Backbone interact. energy: -0.001 local terms energy: -137.081275 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -42.544 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: 6, replica: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -420.576335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.576335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.499550 (E_RNA) where: Base-Base interactions energy: -292.586 where: short stacking energy: -123.971 Base-Backbone interact. energy: -0.186 local terms energy: -128.727995 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -38.273 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: 7, replica: 9 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -402.027757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.027757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.271525 (E_RNA) where: Base-Base interactions energy: -272.043 where: short stacking energy: -122.677 Base-Backbone interact. energy: -0.701 local terms energy: -129.528052 where: bonds (distance) C4'-P energy: -29.028 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -38.848 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: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -389.953527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.953527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.215250 (E_RNA) where: Base-Base interactions energy: -267.688 where: short stacking energy: -115.276 Base-Backbone interact. energy: -0.452 local terms energy: -122.075436 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -22.978 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -36.839 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: 4 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -362.765621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.765621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.990006 (E_RNA) where: Base-Base interactions energy: -253.573 where: short stacking energy: -112.681 Base-Backbone interact. energy: 0.165 local terms energy: -110.581750 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -31.210 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -365.957453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.957453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.570913 (E_RNA) where: Base-Base interactions energy: -257.043 where: short stacking energy: -125.840 Base-Backbone interact. energy: 0.455 local terms energy: -109.983160 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -31.922 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -474.278614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.278614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.422378 (E_RNA) where: Base-Base interactions energy: -325.865 where: short stacking energy: -142.936 Base-Backbone interact. energy: -0.476 local terms energy: -148.081883 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -40.153 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -454.902976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.902976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.226102 (E_RNA) where: Base-Base interactions energy: -307.500 where: short stacking energy: -145.088 Base-Backbone interact. energy: -0.113 local terms energy: -147.612863 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -47.014 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: 2 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -463.506501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.506501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.673802 (E_RNA) where: Base-Base interactions energy: -329.543 where: short stacking energy: -137.735 Base-Backbone interact. energy: -0.622 local terms energy: -133.509145 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -35.637 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: 3 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -442.641923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.641923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.624902 (E_RNA) where: Base-Base interactions energy: -303.919 where: short stacking energy: -134.788 Base-Backbone interact. energy: -0.368 local terms energy: -141.337634 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -43.908 Dist. restrs. and SS energy: 2.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -425.408070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.408070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.484395 (E_RNA) where: Base-Base interactions energy: -287.557 where: short stacking energy: -135.707 Base-Backbone interact. energy: -0.028 local terms energy: -137.899468 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -40.124 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: 247 Temperature: 1.150000 Total energy: -437.699960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.699960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.556192 (E_RNA) where: Base-Base interactions energy: -304.659 where: short stacking energy: -135.783 Base-Backbone interact. energy: -0.585 local terms energy: -134.312155 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -46.352 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: 7, replica: 9 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -402.759834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.759834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.774372 (E_RNA) where: Base-Base interactions energy: -275.682 where: short stacking energy: -133.485 Base-Backbone interact. energy: -0.951 local terms energy: -126.141754 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -16.925 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -40.391 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -379.812024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.812024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.376499 (E_RNA) where: Base-Base interactions energy: -257.434 where: short stacking energy: -119.663 Base-Backbone interact. energy: -0.106 local terms energy: -122.836638 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -33.458 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: 9, replica: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -347.989579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.989579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.043704 (E_RNA) where: Base-Base interactions energy: -232.313 where: short stacking energy: -91.120 Base-Backbone interact. energy: 0.040 local terms energy: -115.770844 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -21.776 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -368.368474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.368474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.552955 (E_RNA) where: Base-Base interactions energy: -250.790 where: short stacking energy: -112.685 Base-Backbone interact. energy: -0.090 local terms energy: -117.672189 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -28.183 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: 248 Temperature: 0.900000 Total energy: -463.896681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.896681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.011052 (E_RNA) where: Base-Base interactions energy: -320.800 where: short stacking energy: -145.176 Base-Backbone interact. energy: -0.158 local terms energy: -143.053857 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -43.895 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -472.184974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.184974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.364020 (E_RNA) where: Base-Base interactions energy: -323.618 where: short stacking energy: -131.774 Base-Backbone interact. energy: 0.554 local terms energy: -149.300388 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -31.877 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -36.396 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: 3 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -454.834145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.834145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.143124 (E_RNA) where: Base-Base interactions energy: -316.215 where: short stacking energy: -142.661 Base-Backbone interact. energy: -0.010 local terms energy: -138.918149 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -45.308 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: 4, replica: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -465.041221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.041221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.106189 (E_RNA) where: Base-Base interactions energy: -327.420 where: short stacking energy: -137.707 Base-Backbone interact. energy: -0.325 local terms energy: -137.360621 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -35.544 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: 10 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -431.266466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.266466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.780748 (E_RNA) where: Base-Base interactions energy: -295.741 where: short stacking energy: -146.354 Base-Backbone interact. energy: -0.499 local terms energy: -135.540754 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -43.784 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: 6, replica: 1 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -423.195995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.195995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.890695 (E_RNA) where: Base-Base interactions energy: -295.485 where: short stacking energy: -135.387 Base-Backbone interact. energy: -0.003 local terms energy: -128.403158 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -42.387 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: 7, replica: 4 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -380.014039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.014039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.431048 (E_RNA) where: Base-Base interactions energy: -262.594 where: short stacking energy: -126.276 Base-Backbone interact. energy: -0.279 local terms energy: -117.558029 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -30.235 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -387.034709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.034709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.156850 (E_RNA) where: Base-Base interactions energy: -258.165 where: short stacking energy: -114.019 Base-Backbone interact. energy: 1.113 local terms energy: -130.105053 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -40.442 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -366.896874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.896874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.287927 (E_RNA) where: Base-Base interactions energy: -248.680 where: short stacking energy: -105.209 Base-Backbone interact. energy: -0.226 local terms energy: -118.382678 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -28.675 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: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -343.625811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.625811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.859299 (E_RNA) where: Base-Base interactions energy: -228.420 where: short stacking energy: -110.296 Base-Backbone interact. energy: -0.200 local terms energy: -116.240077 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -36.968 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -469.014862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.014862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.309645 (E_RNA) where: Base-Base interactions energy: -314.079 where: short stacking energy: -143.878 Base-Backbone interact. energy: -0.423 local terms energy: -154.807497 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -44.665 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: 2, replica: 3 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -455.984922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.984922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.354329 (E_RNA) where: Base-Base interactions energy: -301.199 where: short stacking energy: -149.661 Base-Backbone interact. energy: -0.369 local terms energy: -154.786668 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -47.947 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: 249 Temperature: 1.000000 Total energy: -459.003252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.003252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.237046 (E_RNA) where: Base-Base interactions energy: -333.712 where: short stacking energy: -135.217 Base-Backbone interact. energy: 0.491 local terms energy: -126.016646 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -36.594 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -462.532729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.532729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.560458 (E_RNA) where: Base-Base interactions energy: -321.812 where: short stacking energy: -136.915 Base-Backbone interact. energy: -0.935 local terms energy: -139.813280 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -39.154 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: 249 Temperature: 1.100000 Total energy: -428.298376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.298376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.749683 (E_RNA) where: Base-Base interactions energy: -284.653 where: short stacking energy: -135.915 Base-Backbone interact. energy: -0.017 local terms energy: -144.079793 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -41.509 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: 4 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -376.532013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.532013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.995091 (E_RNA) where: Base-Base interactions energy: -253.159 where: short stacking energy: -115.801 Base-Backbone interact. energy: 0.759 local terms energy: -124.595277 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -32.032 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: 7, replica: 1 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -400.918443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.918443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.646052 (E_RNA) where: Base-Base interactions energy: -281.604 where: short stacking energy: -114.189 Base-Backbone interact. energy: -0.429 local terms energy: -120.612721 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -31.987 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: 8, replica: 9 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -365.859340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.859340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.112556 (E_RNA) where: Base-Base interactions energy: -238.041 where: short stacking energy: -104.569 Base-Backbone interact. energy: -0.160 local terms energy: -127.911555 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -38.634 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: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -367.028191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.028191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.827705 (E_RNA) where: Base-Base interactions energy: -242.767 where: short stacking energy: -116.499 Base-Backbone interact. energy: 1.193 local terms energy: -126.253718 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -33.973 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -341.477206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.477206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.265751 (E_RNA) where: Base-Base interactions energy: -218.506 where: short stacking energy: -91.730 Base-Backbone interact. energy: -0.261 local terms energy: -123.498805 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -34.657 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: 1, replica: 3 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -464.887150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.887150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.224832 (E_RNA) where: Base-Base interactions energy: -306.148 where: short stacking energy: -152.810 Base-Backbone interact. energy: -0.102 local terms energy: -158.974664 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -48.087 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: 2, replica: 5 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -463.520827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.520827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.637657 (E_RNA) where: Base-Base interactions energy: -314.752 where: short stacking energy: -133.653 Base-Backbone interact. energy: -0.140 local terms energy: -148.745830 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -39.246 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: 2 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -469.747365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.747365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.841993 (E_RNA) where: Base-Base interactions energy: -324.550 where: short stacking energy: -137.391 Base-Backbone interact. energy: -0.433 local terms energy: -144.859106 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -40.826 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: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -462.361562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.361562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.483758 (E_RNA) where: Base-Base interactions energy: -318.804 where: short stacking energy: -135.941 Base-Backbone interact. energy: 0.053 local terms energy: -143.732744 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -39.783 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: 10 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -434.177947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.177947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.228069 (E_RNA) where: Base-Base interactions energy: -292.432 where: short stacking energy: -139.616 Base-Backbone interact. energy: -0.611 local terms energy: -141.185403 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -45.128 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -377.777764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.777764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.324234 (E_RNA) where: Base-Base interactions energy: -262.947 where: short stacking energy: -110.049 Base-Backbone interact. energy: -0.214 local terms energy: -117.163857 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -22.581 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -34.031 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -377.895801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.895801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.091967 (E_RNA) where: Base-Base interactions energy: -255.223 where: short stacking energy: -133.349 Base-Backbone interact. energy: -0.189 local terms energy: -122.679895 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -40.649 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: 1 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -374.258917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.258917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.588724 (E_RNA) where: Base-Base interactions energy: -252.073 where: short stacking energy: -114.272 Base-Backbone interact. energy: 0.530 local terms energy: -123.045754 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -35.587 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -381.008536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.008536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.020507 (E_RNA) where: Base-Base interactions energy: -266.900 where: short stacking energy: -117.198 Base-Backbone interact. energy: -0.444 local terms energy: -113.676920 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -26.405 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -353.772721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.772721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.080874 (E_RNA) where: Base-Base interactions energy: -240.396 where: short stacking energy: -116.600 Base-Backbone interact. energy: -0.060 local terms energy: -113.624379 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -11.460 tors. eta vs tors. theta energy: -34.425 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: 3 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -470.711468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.711468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.050884 (E_RNA) where: Base-Base interactions energy: -313.150 where: short stacking energy: -157.125 Base-Backbone interact. energy: -0.090 local terms energy: -157.810757 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -47.077 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: 2 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -468.753701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.753701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.848120 (E_RNA) where: Base-Base interactions energy: -319.099 where: short stacking energy: -130.777 Base-Backbone interact. energy: -0.447 local terms energy: -149.301380 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -38.319 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: 5 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -460.216594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.216594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.298452 (E_RNA) where: Base-Base interactions energy: -315.185 where: short stacking energy: -126.256 Base-Backbone interact. energy: -0.202 local terms energy: -144.911589 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -39.620 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: 10 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -440.740545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.740545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.986504 (E_RNA) where: Base-Base interactions energy: -298.450 where: short stacking energy: -131.295 Base-Backbone interact. energy: -0.283 local terms energy: -142.253442 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -32.915 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -43.645 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: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -435.674262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.674262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.872225 (E_RNA) where: Base-Base interactions energy: -298.019 where: short stacking energy: -126.888 Base-Backbone interact. energy: -0.475 local terms energy: -137.378417 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -38.014 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: 251 Temperature: 1.150000 Total energy: -403.693060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.693060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.753390 (E_RNA) where: Base-Base interactions energy: -267.336 where: short stacking energy: -136.572 Base-Backbone interact. energy: -0.008 local terms energy: -136.409433 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -41.228 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -362.934520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.934520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.555235 (E_RNA) where: Base-Base interactions energy: -255.710 where: short stacking energy: -113.623 Base-Backbone interact. energy: -0.373 local terms energy: -107.472129 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -32.366 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: 8, replica: 1 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -404.533965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.533965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.693977 (E_RNA) where: Base-Base interactions energy: -271.807 where: short stacking energy: -123.156 Base-Backbone interact. energy: -0.945 local terms energy: -131.942035 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -37.678 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -369.258614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.258614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.865399 (E_RNA) where: Base-Base interactions energy: -245.613 where: short stacking energy: -125.419 Base-Backbone interact. energy: -0.065 local terms energy: -124.186994 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -35.371 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: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -344.928990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.928990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.583408 (E_RNA) where: Base-Base interactions energy: -226.059 where: short stacking energy: -107.980 Base-Backbone interact. energy: -0.591 local terms energy: -118.933333 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -35.035 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: 3 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -469.027656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.027656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.132449 (E_RNA) where: Base-Base interactions energy: -324.011 where: short stacking energy: -148.433 Base-Backbone interact. energy: -0.412 local terms energy: -145.709463 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -42.019 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -468.487753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.487753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.608238 (E_RNA) where: Base-Base interactions energy: -335.438 where: short stacking energy: -135.641 Base-Backbone interact. energy: -1.195 local terms energy: -131.974515 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -37.342 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: 5 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -457.891907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.891907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.766874 (E_RNA) where: Base-Base interactions energy: -321.570 where: short stacking energy: -137.450 Base-Backbone interact. energy: -1.032 local terms energy: -136.165083 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -38.028 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: 4, replica: 10 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -457.714552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.714552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.065144 (E_RNA) where: Base-Base interactions energy: -311.708 where: short stacking energy: -139.623 Base-Backbone interact. energy: -0.337 local terms energy: -146.019895 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -39.609 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: 5, replica: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -430.476649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.476649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.101312 (E_RNA) where: Base-Base interactions energy: -289.183 where: short stacking energy: -117.773 Base-Backbone interact. energy: -0.585 local terms energy: -141.333817 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -36.269 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -382.679995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.679995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.905257 (E_RNA) where: Base-Base interactions energy: -251.626 where: short stacking energy: -120.530 Base-Backbone interact. energy: 1.008 local terms energy: -132.287658 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -34.162 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -381.965982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.965982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.314508 (E_RNA) where: Base-Base interactions energy: -263.647 where: short stacking energy: -107.948 Base-Backbone interact. energy: -0.765 local terms energy: -117.901877 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -16.482 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -29.677 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: 8, replica: 4 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -375.461012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.461012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.678012 (E_RNA) where: Base-Base interactions energy: -242.558 where: short stacking energy: -119.203 Base-Backbone interact. energy: -0.254 local terms energy: -132.865711 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -40.486 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: 7 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -366.358094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.358094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.883562 (E_RNA) where: Base-Base interactions energy: -251.539 where: short stacking energy: -105.396 Base-Backbone interact. energy: -0.196 local terms energy: -116.148717 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -34.282 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -343.334439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.334439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.823493 (E_RNA) where: Base-Base interactions energy: -224.028 where: short stacking energy: -108.930 Base-Backbone interact. energy: -0.259 local terms energy: -119.536687 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -32.692 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: 1, replica: 3 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -466.436291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.436291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.631443 (E_RNA) where: Base-Base interactions energy: -316.077 where: short stacking energy: -150.876 Base-Backbone interact. energy: -0.673 local terms energy: -149.881756 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -45.765 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -476.027564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.027564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.264836 (E_RNA) where: Base-Base interactions energy: -327.734 where: short stacking energy: -140.718 Base-Backbone interact. energy: 0.431 local terms energy: -148.961765 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -38.951 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: 3, replica: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -464.321307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.321307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.866567 (E_RNA) where: Base-Base interactions energy: -331.518 where: short stacking energy: -143.110 Base-Backbone interact. energy: -0.508 local terms energy: -132.839989 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -38.191 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: 4, replica: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -451.447865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.447865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.850103 (E_RNA) where: Base-Base interactions energy: -305.358 where: short stacking energy: -147.612 Base-Backbone interact. energy: -0.131 local terms energy: -146.360891 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -43.910 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: 10 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -452.393720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.393720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.767069 (E_RNA) where: Base-Base interactions energy: -308.265 where: short stacking energy: -133.276 Base-Backbone interact. energy: -0.011 local terms energy: -144.490930 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -41.147 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: 253 Temperature: 1.150000 Total energy: -409.938913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.938913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.262225 (E_RNA) where: Base-Base interactions energy: -289.215 where: short stacking energy: -129.959 Base-Backbone interact. energy: -0.875 local terms energy: -120.172761 where: bonds (distance) C4'-P energy: -11.962 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -32.362 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: 9 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -385.779837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.779837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.251719 (E_RNA) where: Base-Base interactions energy: -261.194 where: short stacking energy: -113.866 Base-Backbone interact. energy: -0.721 local terms energy: -127.336950 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -32.128 Dist. restrs. and SS energy: 3.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -395.817192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.817192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.945912 (E_RNA) where: Base-Base interactions energy: -270.798 where: short stacking energy: -127.816 Base-Backbone interact. energy: -0.248 local terms energy: -124.899742 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -36.492 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -362.067791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.067791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.532195 (E_RNA) where: Base-Base interactions energy: -252.063 where: short stacking energy: -113.381 Base-Backbone interact. energy: -0.290 local terms energy: -110.178495 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -26.539 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: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -333.674597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.674597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.267781 (E_RNA) where: Base-Base interactions energy: -223.604 where: short stacking energy: -95.175 Base-Backbone interact. energy: -1.837 local terms energy: -108.827275 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -26.186 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -471.978191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.978191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.040464 (E_RNA) where: Base-Base interactions energy: -333.571 where: short stacking energy: -143.812 Base-Backbone interact. energy: -0.427 local terms energy: -138.043195 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -36.894 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: 3 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -465.515923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.515923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.771064 (E_RNA) where: Base-Base interactions energy: -305.373 where: short stacking energy: -147.231 Base-Backbone interact. energy: -0.807 local terms energy: -159.590588 where: bonds (distance) C4'-P energy: -29.329 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -43.414 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -471.029981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.029981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.384077 (E_RNA) where: Base-Base interactions energy: -316.895 where: short stacking energy: -129.911 Base-Backbone interact. energy: -0.473 local terms energy: -154.015783 where: bonds (distance) C4'-P energy: -31.574 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -38.910 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -450.922020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.922020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.843873 (E_RNA) where: Base-Base interactions energy: -317.437 where: short stacking energy: -142.774 Base-Backbone interact. energy: -0.061 local terms energy: -134.345443 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -40.797 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: 5, replica: 10 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -440.930079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.930079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.424729 (E_RNA) where: Base-Base interactions energy: -304.959 where: short stacking energy: -131.217 Base-Backbone interact. energy: -0.682 local terms energy: -135.783265 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -38.225 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: 1 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -416.834872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.834872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.953318 (E_RNA) where: Base-Base interactions energy: -289.449 where: short stacking energy: -109.873 Base-Backbone interact. energy: -0.641 local terms energy: -127.862666 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -33.004 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: 7, replica: 7 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -371.473921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.473921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.555851 (E_RNA) where: Base-Base interactions energy: -256.185 where: short stacking energy: -114.777 Base-Backbone interact. energy: -0.110 local terms energy: -115.260256 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -32.948 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -371.106205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.106205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.747552 (E_RNA) where: Base-Base interactions energy: -260.581 where: short stacking energy: -128.074 Base-Backbone interact. energy: -0.046 local terms energy: -111.120656 where: bonds (distance) C4'-P energy: -11.859 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -33.853 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: 9, replica: 4 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -368.416099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.416099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.289215 (E_RNA) where: Base-Base interactions energy: -245.871 where: short stacking energy: -115.510 Base-Backbone interact. energy: -0.325 local terms energy: -123.093086 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -33.668 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -379.532766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.532766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.718650 (E_RNA) where: Base-Base interactions energy: -267.484 where: short stacking energy: -121.999 Base-Backbone interact. energy: -0.719 local terms energy: -111.515830 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -15.048 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -36.719 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: 1, replica: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -471.338713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.338713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.368268 (E_RNA) where: Base-Base interactions energy: -329.965 where: short stacking energy: -138.622 Base-Backbone interact. energy: -0.105 local terms energy: -141.298348 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -39.583 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: 2 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -483.631407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.631407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.892916 (E_RNA) where: Base-Base interactions energy: -337.771 where: short stacking energy: -144.912 Base-Backbone interact. energy: -0.195 local terms energy: -145.926919 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -38.145 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: 3, replica: 3 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -458.598842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.598842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.825640 (E_RNA) where: Base-Base interactions energy: -312.827 where: short stacking energy: -150.579 Base-Backbone interact. energy: -0.074 local terms energy: -145.925034 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -44.914 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: 4, replica: 6 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -442.474004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.474004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.771726 (E_RNA) where: Base-Base interactions energy: -298.911 where: short stacking energy: -142.334 Base-Backbone interact. energy: -0.013 local terms energy: -143.847955 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -42.101 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: 10 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -448.269471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.269471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.605802 (E_RNA) where: Base-Base interactions energy: -305.360 where: short stacking energy: -127.479 Base-Backbone interact. energy: -0.127 local terms energy: -143.118739 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -38.114 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: 1 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -415.861990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.861990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.782168 (E_RNA) where: Base-Base interactions energy: -290.137 where: short stacking energy: -119.511 Base-Backbone interact. energy: -0.023 local terms energy: -127.621521 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -36.914 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: 7, replica: 7 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -400.427964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.427964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.654188 (E_RNA) where: Base-Base interactions energy: -272.947 where: short stacking energy: -122.859 Base-Backbone interact. energy: -0.439 local terms energy: -127.268188 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -36.200 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -376.549220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.549220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.738828 (E_RNA) where: Base-Base interactions energy: -255.589 where: short stacking energy: -115.905 Base-Backbone interact. energy: -0.021 local terms energy: -121.128485 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -30.910 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: 4 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -363.514148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.514148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.571456 (E_RNA) where: Base-Base interactions energy: -241.744 where: short stacking energy: -112.182 Base-Backbone interact. energy: -0.181 local terms energy: -121.646543 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -33.246 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -355.522423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.522423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.823914 (E_RNA) where: Base-Base interactions energy: -239.637 where: short stacking energy: -112.509 Base-Backbone interact. energy: -0.191 local terms energy: -115.996100 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -34.278 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -481.106615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.106615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.159278 (E_RNA) where: Base-Base interactions energy: -330.980 where: short stacking energy: -138.096 Base-Backbone interact. energy: -0.615 local terms energy: -149.565011 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -40.824 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: 5 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -472.947471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.947471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.087307 (E_RNA) where: Base-Base interactions energy: -324.463 where: short stacking energy: -143.921 Base-Backbone interact. energy: 0.110 local terms energy: -148.734218 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -39.842 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: 3, replica: 3 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -452.223810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.223810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.801223 (E_RNA) where: Base-Base interactions energy: -301.292 where: short stacking energy: -149.937 Base-Backbone interact. energy: -0.002 local terms energy: -151.507615 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -41.894 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: 4, replica: 6 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -455.937480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.937480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.419366 (E_RNA) where: Base-Base interactions energy: -304.236 where: short stacking energy: -144.222 Base-Backbone interact. energy: -1.158 local terms energy: -151.025909 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -44.695 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: 5, replica: 1 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -426.452535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.452535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.560718 (E_RNA) where: Base-Base interactions energy: -294.732 where: short stacking energy: -128.903 Base-Backbone interact. energy: -0.222 local terms energy: -133.606557 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -41.841 Dist. restrs. and SS energy: 2.108 (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: 10 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -439.209368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.209368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.390585 (E_RNA) where: Base-Base interactions energy: -300.526 where: short stacking energy: -138.317 Base-Backbone interact. energy: 0.437 local terms energy: -139.301495 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -38.417 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -395.548322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.548322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.751336 (E_RNA) where: Base-Base interactions energy: -259.091 where: short stacking energy: -126.166 Base-Backbone interact. energy: 0.320 local terms energy: -136.979753 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -39.198 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: 8, replica: 7 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -420.311489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.311489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.683540 (E_RNA) where: Base-Base interactions energy: -287.396 where: short stacking energy: -129.223 Base-Backbone interact. energy: -0.328 local terms energy: -133.959628 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -40.412 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: 9, replica: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -354.683614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.683614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.445878 (E_RNA) where: Base-Base interactions energy: -232.652 where: short stacking energy: -105.976 Base-Backbone interact. energy: 1.032 local terms energy: -123.826331 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -32.410 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -349.855399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.855399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.420386 (E_RNA) where: Base-Base interactions energy: -238.407 where: short stacking energy: -96.936 Base-Backbone interact. energy: -0.446 local terms energy: -111.567599 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -31.900 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: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -491.136603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.136603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.169264 (E_RNA) where: Base-Base interactions energy: -342.064 where: short stacking energy: -146.399 Base-Backbone interact. energy: -0.179 local terms energy: -148.926403 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -38.885 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -460.269031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.269031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.475830 (E_RNA) where: Base-Base interactions energy: -311.685 where: short stacking energy: -148.977 Base-Backbone interact. energy: -0.295 local terms energy: -148.495810 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -42.768 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: 5 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -452.710829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.710829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.144089 (E_RNA) where: Base-Base interactions energy: -305.316 where: short stacking energy: -132.547 Base-Backbone interact. energy: -0.266 local terms energy: -147.562164 where: bonds (distance) C4'-P energy: -31.665 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -36.472 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: 1 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -444.710812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.710812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.803786 (E_RNA) where: Base-Base interactions energy: -305.338 where: short stacking energy: -132.319 Base-Backbone interact. energy: -0.277 local terms energy: -139.188290 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -36.061 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -440.790050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.790050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.834158 (E_RNA) where: Base-Base interactions energy: -296.875 where: short stacking energy: -141.698 Base-Backbone interact. energy: 0.080 local terms energy: -144.038659 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -43.086 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: 257 Temperature: 1.150000 Total energy: -443.932499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.932499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.967316 (E_RNA) where: Base-Base interactions energy: -298.624 where: short stacking energy: -131.966 Base-Backbone interact. energy: -1.024 local terms energy: -144.319024 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -40.117 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -402.124990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.124990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.359199 (E_RNA) where: Base-Base interactions energy: -274.506 where: short stacking energy: -132.251 Base-Backbone interact. energy: 1.652 local terms energy: -130.505153 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -17.876 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -38.780 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: 8, replica: 7 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -373.103938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.103938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.486630 (E_RNA) where: Base-Base interactions energy: -252.731 where: short stacking energy: -115.041 Base-Backbone interact. energy: -0.253 local terms energy: -122.502406 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -37.331 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -387.061832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.061832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.345295 (E_RNA) where: Base-Base interactions energy: -279.935 where: short stacking energy: -118.183 Base-Backbone interact. energy: -1.123 local terms energy: -106.287428 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -12.950 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -32.754 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: 10, replica: 4 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -354.889946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.889946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.714667 (E_RNA) where: Base-Base interactions energy: -242.081 where: short stacking energy: -105.240 Base-Backbone interact. energy: -0.249 local terms energy: -114.384402 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -31.816 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -483.082969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.082969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.247458 (E_RNA) where: Base-Base interactions energy: -338.125 where: short stacking energy: -141.325 Base-Backbone interact. energy: -0.360 local terms energy: -144.762455 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -38.488 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: 3 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -469.755074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.755074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.951608 (E_RNA) where: Base-Base interactions energy: -311.100 where: short stacking energy: -148.913 Base-Backbone interact. energy: -0.081 local terms energy: -158.770540 where: bonds (distance) C4'-P energy: -32.144 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -44.963 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -468.300599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.300599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.394823 (E_RNA) where: Base-Base interactions energy: -330.340 where: short stacking energy: -139.903 Base-Backbone interact. energy: 0.231 local terms energy: -138.285640 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -38.871 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: 1 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -436.063540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.063540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.495323 (E_RNA) where: Base-Base interactions energy: -292.527 where: short stacking energy: -138.556 Base-Backbone interact. energy: -0.157 local terms energy: -143.811583 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -42.314 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: 5, replica: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -434.302034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.302034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.012074 (E_RNA) where: Base-Base interactions energy: -296.481 where: short stacking energy: -143.339 Base-Backbone interact. energy: -0.255 local terms energy: -138.276105 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -39.866 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: 6, replica: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -417.283687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.283687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.765442 (E_RNA) where: Base-Base interactions energy: -285.186 where: short stacking energy: -131.082 Base-Backbone interact. energy: 1.014 local terms energy: -133.593393 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -40.607 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: 258 Temperature: 1.200000 Total energy: -376.799331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.799331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.091380 (E_RNA) where: Base-Base interactions energy: -262.287 where: short stacking energy: -109.431 Base-Backbone interact. energy: -0.387 local terms energy: -116.417450 where: bonds (distance) C4'-P energy: -14.373 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -31.024 Dist. restrs. and SS energy: 2.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -408.971694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.971694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.305984 (E_RNA) where: Base-Base interactions energy: -278.561 where: short stacking energy: -129.182 Base-Backbone interact. energy: 0.670 local terms energy: -131.415606 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -44.930 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: 9, replica: 4 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -377.370857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.370857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.203819 (E_RNA) where: Base-Base interactions energy: -259.760 where: short stacking energy: -110.520 Base-Backbone interact. energy: 0.692 local terms energy: -119.135163 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -33.053 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: 10, replica: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -338.639494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.639494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.094742 (E_RNA) where: Base-Base interactions energy: -227.911 where: short stacking energy: -103.300 Base-Backbone interact. energy: -0.379 local terms energy: -110.804260 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -8.621 tors. eta vs tors. theta energy: -25.228 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: 1, replica: 2 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -479.440534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.440534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.462580 (E_RNA) where: Base-Base interactions energy: -329.455 where: short stacking energy: -141.497 Base-Backbone interact. energy: -0.206 local terms energy: -149.802254 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -33.551 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -38.622 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: 3 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -456.786111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.786111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.115251 (E_RNA) where: Base-Base interactions energy: -312.686 where: short stacking energy: -151.080 Base-Backbone interact. energy: -0.004 local terms energy: -144.424777 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -45.427 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: 3, replica: 5 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -451.451209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.451209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.529892 (E_RNA) where: Base-Base interactions energy: -312.367 where: short stacking energy: -140.312 Base-Backbone interact. energy: -0.595 local terms energy: -138.567285 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -42.380 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: 6 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -441.254317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.254317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.372457 (E_RNA) where: Base-Base interactions energy: -289.973 where: short stacking energy: -139.381 Base-Backbone interact. energy: -0.048 local terms energy: -151.352239 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -43.514 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: 1 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -437.094089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.094089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.463714 (E_RNA) where: Base-Base interactions energy: -294.044 where: short stacking energy: -137.863 Base-Backbone interact. energy: 0.440 local terms energy: -143.859771 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -47.992 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -425.910829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.910829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.410584 (E_RNA) where: Base-Base interactions energy: -284.922 where: short stacking energy: -138.325 Base-Backbone interact. energy: -0.351 local terms energy: -141.137683 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -44.394 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: 7, replica: 7 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -377.714315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.714315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.148488 (E_RNA) where: Base-Base interactions energy: -266.139 where: short stacking energy: -107.148 Base-Backbone interact. energy: -0.354 local terms energy: -112.655599 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -27.444 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: 8, replica: 4 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -375.207646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.207646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.099825 (E_RNA) where: Base-Base interactions energy: -262.803 where: short stacking energy: -114.897 Base-Backbone interact. energy: -0.321 local terms energy: -112.975838 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -15.950 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -31.614 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -363.586505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.586505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.118486 (E_RNA) where: Base-Base interactions energy: -243.840 where: short stacking energy: -109.913 Base-Backbone interact. energy: -0.197 local terms energy: -120.080667 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -33.762 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -334.858986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.858986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.598000 (E_RNA) where: Base-Base interactions energy: -220.724 where: short stacking energy: -102.182 Base-Backbone interact. energy: -0.646 local terms energy: -117.228647 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -32.625 Dist. restrs. and SS energy: 3.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -478.344277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.344277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.875550 (E_RNA) where: Base-Base interactions energy: -338.023 where: short stacking energy: -148.470 Base-Backbone interact. energy: -0.328 local terms energy: -140.524746 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -39.880 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: 2, replica: 3 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -461.771440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.771440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.415156 (E_RNA) where: Base-Base interactions energy: -312.142 where: short stacking energy: -146.843 Base-Backbone interact. energy: -0.184 local terms energy: -151.088796 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -42.817 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: 3, replica: 6 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -443.679956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.679956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.733943 (E_RNA) where: Base-Base interactions energy: -303.213 where: short stacking energy: -142.660 Base-Backbone interact. energy: -0.001 local terms energy: -140.519984 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -42.466 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: 5 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -442.380689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.380689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.558106 (E_RNA) where: Base-Base interactions energy: -304.638 where: short stacking energy: -133.790 Base-Backbone interact. energy: 1.110 local terms energy: -139.030484 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -37.861 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: 1 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -417.917766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.917766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.137076 (E_RNA) where: Base-Base interactions energy: -286.807 where: short stacking energy: -130.018 Base-Backbone interact. energy: -0.284 local terms energy: -132.045800 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -43.148 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -441.365355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.365355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.706312 (E_RNA) where: Base-Base interactions energy: -300.263 where: short stacking energy: -132.627 Base-Backbone interact. energy: -0.478 local terms energy: -140.965319 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -41.823 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -371.920298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.920298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.237516 (E_RNA) where: Base-Base interactions energy: -246.971 where: short stacking energy: -113.004 Base-Backbone interact. energy: -0.461 local terms energy: -124.805765 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -33.033 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -400.813063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.813063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.962695 (E_RNA) where: Base-Base interactions energy: -264.060 where: short stacking energy: -126.494 Base-Backbone interact. energy: -0.377 local terms energy: -137.525056 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -42.568 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -382.431903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.431903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.501110 (E_RNA) where: Base-Base interactions energy: -262.361 where: short stacking energy: -111.865 Base-Backbone interact. energy: -0.018 local terms energy: -120.122535 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -38.295 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -365.705684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.705684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.114996 (E_RNA) where: Base-Base interactions energy: -247.781 where: short stacking energy: -121.744 Base-Backbone interact. energy: -0.187 local terms energy: -118.146259 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -33.143 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: 2 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -473.520769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.520769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.103739 (E_RNA) where: Base-Base interactions energy: -338.597 where: short stacking energy: -149.313 Base-Backbone interact. energy: -0.092 local terms energy: -135.415570 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -39.433 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: 2, replica: 6 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -447.003402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.003402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.382683 (E_RNA) where: Base-Base interactions energy: -307.854 where: short stacking energy: -139.755 Base-Backbone interact. energy: -0.093 local terms energy: -139.435532 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -36.920 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -460.723544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.723544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.748298 (E_RNA) where: Base-Base interactions energy: -300.902 where: short stacking energy: -140.875 Base-Backbone interact. energy: -0.016 local terms energy: -159.830107 where: bonds (distance) C4'-P energy: -32.011 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -42.285 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: 261 Temperature: 1.050000 Total energy: -445.704388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.704388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.826561 (E_RNA) where: Base-Base interactions energy: -302.534 where: short stacking energy: -130.858 Base-Backbone interact. energy: -0.195 local terms energy: -143.097994 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -38.702 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: 1 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -432.777853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.777853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.059653 (E_RNA) where: Base-Base interactions energy: -297.516 where: short stacking energy: -142.526 Base-Backbone interact. energy: -0.023 local terms energy: -135.520776 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -41.554 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: 10 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -446.478675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.478675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.582046 (E_RNA) where: Base-Base interactions energy: -305.894 where: short stacking energy: -130.353 Base-Backbone interact. energy: -0.140 local terms energy: -140.548388 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -37.967 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: 4 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -361.365834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.365834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.749326 (E_RNA) where: Base-Base interactions energy: -245.143 where: short stacking energy: -116.039 Base-Backbone interact. energy: -0.532 local terms energy: -117.074486 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -21.514 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -30.668 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -390.493708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.493708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.017225 (E_RNA) where: Base-Base interactions energy: -266.386 where: short stacking energy: -128.572 Base-Backbone interact. energy: 0.820 local terms energy: -126.451043 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -41.584 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -368.554023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.554023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.381684 (E_RNA) where: Base-Base interactions energy: -243.882 where: short stacking energy: -104.078 Base-Backbone interact. energy: -0.164 local terms energy: -125.335885 where: bonds (distance) C4'-P energy: -11.871 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -35.637 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: 10, replica: 9 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -346.379654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.379654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.762479 (E_RNA) where: Base-Base interactions energy: -230.381 where: short stacking energy: -107.523 Base-Backbone interact. energy: -0.184 local terms energy: -116.198206 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -29.329 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: 2 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -476.425763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.425763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.566422 (E_RNA) where: Base-Base interactions energy: -334.342 where: short stacking energy: -149.044 Base-Backbone interact. energy: -0.166 local terms energy: -142.058039 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -43.503 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: 6 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -456.214404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.214404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.336940 (E_RNA) where: Base-Base interactions energy: -311.187 where: short stacking energy: -139.820 Base-Backbone interact. energy: 1.094 local terms energy: -146.243681 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -41.693 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: 5 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -447.064001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.064001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.180298 (E_RNA) where: Base-Base interactions energy: -302.752 where: short stacking energy: -129.451 Base-Backbone interact. energy: -0.432 local terms energy: -143.996804 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -39.987 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: 3 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -446.480947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.480947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.641040 (E_RNA) where: Base-Base interactions energy: -306.284 where: short stacking energy: -140.341 Base-Backbone interact. energy: -0.469 local terms energy: -140.887820 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -42.594 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: 5, replica: 10 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -442.708193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.708193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.031646 (E_RNA) where: Base-Base interactions energy: -298.003 where: short stacking energy: -137.333 Base-Backbone interact. energy: -1.063 local terms energy: -143.966062 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -39.951 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: 1 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -422.606178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.606178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.782900 (E_RNA) where: Base-Base interactions energy: -278.813 where: short stacking energy: -138.771 Base-Backbone interact. energy: -0.724 local terms energy: -143.246181 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -45.096 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -388.383770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.383770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.799991 (E_RNA) where: Base-Base interactions energy: -267.220 where: short stacking energy: -122.978 Base-Backbone interact. energy: -0.667 local terms energy: -121.912889 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -35.985 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: 8, replica: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -351.375831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.375831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.682679 (E_RNA) where: Base-Base interactions energy: -232.589 where: short stacking energy: -113.390 Base-Backbone interact. energy: -1.028 local terms energy: -118.066184 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -29.574 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: 9 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -356.964582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.964582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.770620 (E_RNA) where: Base-Base interactions energy: -246.937 where: short stacking energy: -108.858 Base-Backbone interact. energy: -0.117 local terms energy: -112.715858 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -18.722 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -31.629 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: 7 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -352.285967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.285967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.586440 (E_RNA) where: Base-Base interactions energy: -248.368 where: short stacking energy: -110.672 Base-Backbone interact. energy: -0.725 local terms energy: -104.493583 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -19.226 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -31.868 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: 1, replica: 2 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -477.599748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.599748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.642749 (E_RNA) where: Base-Base interactions energy: -331.100 where: short stacking energy: -143.075 Base-Backbone interact. energy: -1.115 local terms energy: -145.427420 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -41.265 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -457.771843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.771843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.130091 (E_RNA) where: Base-Base interactions energy: -305.555 where: short stacking energy: -147.857 Base-Backbone interact. energy: -0.004 local terms energy: -152.571374 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -32.983 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -44.976 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: 3, replica: 5 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -452.038286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.038286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.094988 (E_RNA) where: Base-Base interactions energy: -319.266 where: short stacking energy: -129.211 Base-Backbone interact. energy: -0.228 local terms energy: -132.601124 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -34.953 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: 10 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -440.828100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.828100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.088795 (E_RNA) where: Base-Base interactions energy: -290.758 where: short stacking energy: -130.802 Base-Backbone interact. energy: -0.029 local terms energy: -150.301666 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -43.196 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: 3 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -433.746856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.746856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.746856 (E_RNA) where: Base-Base interactions energy: -295.622 where: short stacking energy: -124.241 Base-Backbone interact. energy: -0.180 local terms energy: -137.944806 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -40.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -438.310476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.310476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.621950 (E_RNA) where: Base-Base interactions energy: -298.802 where: short stacking energy: -137.441 Base-Backbone interact. energy: -0.926 local terms energy: -138.894720 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -44.503 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: 7, replica: 8 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -403.050219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.050219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.222525 (E_RNA) where: Base-Base interactions energy: -275.421 where: short stacking energy: -129.348 Base-Backbone interact. energy: -0.032 local terms energy: -127.770058 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -41.724 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: 9 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -375.763407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.763407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.199938 (E_RNA) where: Base-Base interactions energy: -248.642 where: short stacking energy: -118.274 Base-Backbone interact. energy: -0.165 local terms energy: -127.393085 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -34.769 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: 4 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -340.669148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.669148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.262181 (E_RNA) where: Base-Base interactions energy: -238.748 where: short stacking energy: -117.596 Base-Backbone interact. energy: -0.124 local terms energy: -102.390398 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -13.638 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -31.951 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -364.425642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.425642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.310510 (E_RNA) where: Base-Base interactions energy: -242.335 where: short stacking energy: -113.741 Base-Backbone interact. energy: -0.833 local terms energy: -123.142528 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -37.478 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: 1, replica: 2 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -473.229446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.229446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.338037 (E_RNA) where: Base-Base interactions energy: -333.157 where: short stacking energy: -141.640 Base-Backbone interact. energy: -0.850 local terms energy: -139.331123 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -36.120 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: 6 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -451.783540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.783540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.001298 (E_RNA) where: Base-Base interactions energy: -304.711 where: short stacking energy: -150.111 Base-Backbone interact. energy: -0.356 local terms energy: -146.934627 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -44.846 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: 5 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -455.707352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.707352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.822245 (E_RNA) where: Base-Base interactions energy: -310.783 where: short stacking energy: -138.961 Base-Backbone interact. energy: -0.824 local terms energy: -144.215705 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -39.107 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: 10 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -438.257644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.257644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.773564 (E_RNA) where: Base-Base interactions energy: -297.816 where: short stacking energy: -135.419 Base-Backbone interact. energy: -0.009 local terms energy: -140.947991 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -42.825 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: 5, replica: 1 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -437.102787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.102787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.366991 (E_RNA) where: Base-Base interactions energy: -299.589 where: short stacking energy: -139.902 Base-Backbone interact. energy: -0.638 local terms energy: -138.139702 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -45.752 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: 6, replica: 3 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -414.431275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.431275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.640330 (E_RNA) where: Base-Base interactions energy: -286.764 where: short stacking energy: -123.223 Base-Backbone interact. energy: -0.087 local terms energy: -129.788432 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -16.794 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -41.671 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: 9 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -388.290622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.290622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.470815 (E_RNA) where: Base-Base interactions energy: -260.655 where: short stacking energy: -119.210 Base-Backbone interact. energy: -0.274 local terms energy: -127.541911 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -36.679 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: 8 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -403.687118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.687118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.914832 (E_RNA) where: Base-Base interactions energy: -274.435 where: short stacking energy: -131.408 Base-Backbone interact. energy: -0.875 local terms energy: -128.604819 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -38.643 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: 7 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -364.507964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.507964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.018248 (E_RNA) where: Base-Base interactions energy: -248.363 where: short stacking energy: -109.253 Base-Backbone interact. energy: -0.250 local terms energy: -116.405832 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -29.025 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: 4 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -352.454547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.454547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.689690 (E_RNA) where: Base-Base interactions energy: -227.499 where: short stacking energy: -109.080 Base-Backbone interact. energy: -0.117 local terms energy: -125.073284 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -34.523 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -475.340403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.340403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.469738 (E_RNA) where: Base-Base interactions energy: -341.194 where: short stacking energy: -144.001 Base-Backbone interact. energy: 0.591 local terms energy: -134.866650 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -37.104 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: 6 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -461.486889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.486889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.803946 (E_RNA) where: Base-Base interactions energy: -311.860 where: short stacking energy: -148.897 Base-Backbone interact. energy: -0.463 local terms energy: -149.481242 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -45.429 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -452.306322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.306322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.618682 (E_RNA) where: Base-Base interactions energy: -313.667 where: short stacking energy: -139.812 Base-Backbone interact. energy: -0.244 local terms energy: -138.707125 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -37.101 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -441.622191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.622191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.337013 (E_RNA) where: Base-Base interactions energy: -294.729 where: short stacking energy: -139.268 Base-Backbone interact. energy: -0.309 local terms energy: -147.299189 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -45.772 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: 5, replica: 1 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -430.383126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.383126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.386134 (E_RNA) where: Base-Base interactions energy: -302.507 where: short stacking energy: -118.961 Base-Backbone interact. energy: -0.491 local terms energy: -128.388562 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -35.730 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: 6, replica: 3 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -410.944951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.944951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.242867 (E_RNA) where: Base-Base interactions energy: -272.605 where: short stacking energy: -126.514 Base-Backbone interact. energy: -0.655 local terms energy: -137.982793 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -39.251 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -377.916547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.916547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.264016 (E_RNA) where: Base-Base interactions energy: -263.228 where: short stacking energy: -112.907 Base-Backbone interact. energy: -0.393 local terms energy: -114.643835 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -31.276 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: 7 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -373.297487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.297487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.046822 (E_RNA) where: Base-Base interactions energy: -264.512 where: short stacking energy: -121.522 Base-Backbone interact. energy: -0.235 local terms energy: -111.299711 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -13.424 flat angles C4'-P-C4' energy: -21.119 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -36.677 Dist. restrs. and SS energy: 2.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -363.874379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.874379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.518775 (E_RNA) where: Base-Base interactions energy: -245.400 where: short stacking energy: -109.854 Base-Backbone interact. energy: -0.613 local terms energy: -118.506220 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -30.491 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: 10, replica: 4 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -340.897268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.897268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.573969 (E_RNA) where: Base-Base interactions energy: -231.906 where: short stacking energy: -104.373 Base-Backbone interact. energy: -1.005 local terms energy: -109.663014 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -17.110 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -31.238 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: 1, replica: 2 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -485.037404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.037404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.213674 (E_RNA) where: Base-Base interactions energy: -333.215 where: short stacking energy: -142.699 Base-Backbone interact. energy: -0.236 local terms energy: -151.762977 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -41.064 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: 6 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -469.258109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.258109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.727961 (E_RNA) where: Base-Base interactions energy: -315.033 where: short stacking energy: -153.908 Base-Backbone interact. energy: -0.096 local terms energy: -155.599227 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -46.846 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: 3, replica: 5 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -469.141665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.141665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.554428 (E_RNA) where: Base-Base interactions energy: -318.726 where: short stacking energy: -134.173 Base-Backbone interact. energy: -0.697 local terms energy: -150.131578 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -42.887 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: 10 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -431.662768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.662768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.725029 (E_RNA) where: Base-Base interactions energy: -298.545 where: short stacking energy: -142.105 Base-Backbone interact. energy: -0.206 local terms energy: -132.974906 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -36.918 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -455.997999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.997999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.296148 (E_RNA) where: Base-Base interactions energy: -317.890 where: short stacking energy: -137.972 Base-Backbone interact. energy: -0.270 local terms energy: -138.136290 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -40.689 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: 6, replica: 3 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -410.698207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.698207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.704617 (E_RNA) where: Base-Base interactions energy: -279.617 where: short stacking energy: -127.020 Base-Backbone interact. energy: -0.004 local terms energy: -132.083890 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -39.078 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -412.743995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.743995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.139796 (E_RNA) where: Base-Base interactions energy: -281.247 where: short stacking energy: -137.701 Base-Backbone interact. energy: -0.217 local terms energy: -131.676107 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -38.513 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: 8, replica: 9 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -392.330918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.330918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.676470 (E_RNA) where: Base-Base interactions energy: -273.062 where: short stacking energy: -113.432 Base-Backbone interact. energy: -0.384 local terms energy: -121.230225 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -18.549 flat angles C4'-P-C4' energy: -21.834 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -38.104 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -370.430037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.430037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.468580 (E_RNA) where: Base-Base interactions energy: -248.961 where: short stacking energy: -117.785 Base-Backbone interact. energy: -0.703 local terms energy: -120.803805 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -31.086 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -354.897060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.897060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.972328 (E_RNA) where: Base-Base interactions energy: -242.809 where: short stacking energy: -110.083 Base-Backbone interact. energy: 0.244 local terms energy: -113.408195 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -23.418 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -31.236 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: 1, replica: 2 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -470.597172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.597172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.876009 (E_RNA) where: Base-Base interactions energy: -332.883 where: short stacking energy: -136.713 Base-Backbone interact. energy: -0.505 local terms energy: -137.487771 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -36.740 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: 2, replica: 6 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -457.037383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.037383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.487510 (E_RNA) where: Base-Base interactions energy: -305.207 where: short stacking energy: -143.313 Base-Backbone interact. energy: -0.016 local terms energy: -152.264813 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -44.752 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: 3, replica: 5 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -461.177335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.177335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.355906 (E_RNA) where: Base-Base interactions energy: -318.538 where: short stacking energy: -135.983 Base-Backbone interact. energy: -0.447 local terms energy: -142.370948 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -40.688 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: 267 Temperature: 1.050000 Total energy: -454.925800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.925800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.967931 (E_RNA) where: Base-Base interactions energy: -324.620 where: short stacking energy: -138.909 Base-Backbone interact. energy: -1.708 local terms energy: -128.639986 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -38.350 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -431.636532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.636532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.452334 (E_RNA) where: Base-Base interactions energy: -288.406 where: short stacking energy: -134.587 Base-Backbone interact. energy: -0.058 local terms energy: -143.988372 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -43.884 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: 6, replica: 3 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -430.090653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.090653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.339508 (E_RNA) where: Base-Base interactions energy: -293.500 where: short stacking energy: -129.239 Base-Backbone interact. energy: -0.344 local terms energy: -136.495768 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -39.291 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: 267 Temperature: 1.200000 Total energy: -417.429742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.429742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.558429 (E_RNA) where: Base-Base interactions energy: -278.919 where: short stacking energy: -121.959 Base-Backbone interact. energy: -0.004 local terms energy: -138.635368 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -42.378 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: 9 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -368.047223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.047223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.055761 (E_RNA) where: Base-Base interactions energy: -241.871 where: short stacking energy: -110.682 Base-Backbone interact. energy: -0.480 local terms energy: -125.704176 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -30.806 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -373.036924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.036924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.082909 (E_RNA) where: Base-Base interactions energy: -250.939 where: short stacking energy: -111.590 Base-Backbone interact. energy: -0.093 local terms energy: -123.050457 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -29.756 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: 10, replica: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -343.783837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.783837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.112794 (E_RNA) where: Base-Base interactions energy: -235.511 where: short stacking energy: -112.119 Base-Backbone interact. energy: -0.340 local terms energy: -109.261908 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -21.009 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -26.345 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -479.355562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.355562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.898687 (E_RNA) where: Base-Base interactions energy: -326.460 where: short stacking energy: -152.068 Base-Backbone interact. energy: -0.002 local terms energy: -154.436818 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -46.578 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: 2, replica: 2 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -467.006431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.006431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.100800 (E_RNA) where: Base-Base interactions energy: -332.518 where: short stacking energy: -140.644 Base-Backbone interact. energy: -0.193 local terms energy: -134.389589 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -38.185 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: 5 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -469.243377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.243377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.434919 (E_RNA) where: Base-Base interactions energy: -327.266 where: short stacking energy: -142.718 Base-Backbone interact. energy: -0.119 local terms energy: -142.049539 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -43.028 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: 1 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -450.454105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.454105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.631026 (E_RNA) where: Base-Base interactions energy: -316.965 where: short stacking energy: -130.402 Base-Backbone interact. energy: -0.513 local terms energy: -133.153350 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -33.732 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: 3 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -425.101736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.101736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.462145 (E_RNA) where: Base-Base interactions energy: -294.776 where: short stacking energy: -118.723 Base-Backbone interact. energy: -1.051 local terms energy: -129.634969 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -35.445 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: 6, replica: 10 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -417.946746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.946746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.476323 (E_RNA) where: Base-Base interactions energy: -286.041 where: short stacking energy: -126.390 Base-Backbone interact. energy: 0.250 local terms energy: -134.685822 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -35.153 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -387.533172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.533172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.145934 (E_RNA) where: Base-Base interactions energy: -260.929 where: short stacking energy: -117.155 Base-Backbone interact. energy: -0.019 local terms energy: -127.197752 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -32.068 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: 8, replica: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -370.201210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.201210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.714125 (E_RNA) where: Base-Base interactions energy: -260.989 where: short stacking energy: -112.766 Base-Backbone interact. energy: -0.257 local terms energy: -110.467843 where: bonds (distance) C4'-P energy: -12.889 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -20.922 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -36.037 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -357.634610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.634610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.343793 (E_RNA) where: Base-Base interactions energy: -232.005 where: short stacking energy: -113.284 Base-Backbone interact. energy: -0.732 local terms energy: -125.606161 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -33.229 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: 10, replica: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -314.190676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.190676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.908045 (E_RNA) where: Base-Base interactions energy: -210.369 where: short stacking energy: -84.765 Base-Backbone interact. energy: 0.484 local terms energy: -105.022931 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -23.865 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: 6 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -478.394047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.394047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.483479 (E_RNA) where: Base-Base interactions energy: -330.516 where: short stacking energy: -155.813 Base-Backbone interact. energy: -0.883 local terms energy: -147.084633 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -44.614 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: 5 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -470.648950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.648950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.779476 (E_RNA) where: Base-Base interactions energy: -325.618 where: short stacking energy: -138.360 Base-Backbone interact. energy: -0.265 local terms energy: -144.896967 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -42.530 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: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -463.971009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.971009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.064966 (E_RNA) where: Base-Base interactions energy: -311.707 where: short stacking energy: -134.357 Base-Backbone interact. energy: -0.448 local terms energy: -151.909957 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -39.440 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: 3 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -450.942075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.942075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.119198 (E_RNA) where: Base-Base interactions energy: -314.498 where: short stacking energy: -137.316 Base-Backbone interact. energy: -0.651 local terms energy: -135.970539 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -43.359 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: 1 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -422.919752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.919752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.124652 (E_RNA) where: Base-Base interactions energy: -284.383 where: short stacking energy: -131.226 Base-Backbone interact. energy: -0.249 local terms energy: -138.493431 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -35.949 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: 10 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -405.625375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.625375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.513778 (E_RNA) where: Base-Base interactions energy: -275.213 where: short stacking energy: -130.907 Base-Backbone interact. energy: -0.174 local terms energy: -133.126642 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -38.215 Dist. restrs. and SS energy: 2.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -380.654632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.654632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.937218 (E_RNA) where: Base-Base interactions energy: -245.512 where: short stacking energy: -114.728 Base-Backbone interact. energy: -0.721 local terms energy: -136.704593 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -38.231 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -374.815067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.815067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.153105 (E_RNA) where: Base-Base interactions energy: -259.145 where: short stacking energy: -105.564 Base-Backbone interact. energy: 0.928 local terms energy: -116.935865 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -29.572 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: 269 Temperature: 1.300000 Total energy: -362.222040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.222040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.607325 (E_RNA) where: Base-Base interactions energy: -248.011 where: short stacking energy: -107.341 Base-Backbone interact. energy: -0.715 local terms energy: -113.880865 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -24.279 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: -30.374 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: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -334.491008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.491008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.577963 (E_RNA) where: Base-Base interactions energy: -218.621 where: short stacking energy: -100.615 Base-Backbone interact. energy: 0.341 local terms energy: -116.298138 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -18.006 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -26.043 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -473.643309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.643309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.710796 (E_RNA) where: Base-Base interactions energy: -329.482 where: short stacking energy: -141.131 Base-Backbone interact. energy: -0.114 local terms energy: -144.114838 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -40.558 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: 270 Temperature: 0.950000 Total energy: -446.908961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.908961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.929014 (E_RNA) where: Base-Base interactions energy: -301.191 where: short stacking energy: -138.206 Base-Backbone interact. energy: 0.393 local terms energy: -146.131080 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -43.846 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -447.882910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.882910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.037793 (E_RNA) where: Base-Base interactions energy: -308.891 where: short stacking energy: -139.986 Base-Backbone interact. energy: -1.390 local terms energy: -137.757324 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -38.581 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: 270 Temperature: 1.050000 Total energy: -450.140976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.140976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.456445 (E_RNA) where: Base-Base interactions energy: -304.917 where: short stacking energy: -142.731 Base-Backbone interact. energy: 0.805 local terms energy: -146.344257 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -43.935 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: 1 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -414.453611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.453611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.535458 (E_RNA) where: Base-Base interactions energy: -264.280 where: short stacking energy: -120.295 Base-Backbone interact. energy: -0.599 local terms energy: -149.656903 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -39.131 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: 10 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -382.905163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.905163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.442691 (E_RNA) where: Base-Base interactions energy: -260.549 where: short stacking energy: -107.595 Base-Backbone interact. energy: -0.266 local terms energy: -122.627913 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -27.520 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: 7, replica: 7 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -393.970649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.970649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.389718 (E_RNA) where: Base-Base interactions energy: -272.422 where: short stacking energy: -122.183 Base-Backbone interact. energy: -0.310 local terms energy: -121.658046 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -41.398 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -377.846893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.846893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.033594 (E_RNA) where: Base-Base interactions energy: -242.969 where: short stacking energy: -113.777 Base-Backbone interact. energy: -0.319 local terms energy: -134.745739 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -29.071 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -350.828589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.828589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.962672 (E_RNA) where: Base-Base interactions energy: -229.415 where: short stacking energy: -93.709 Base-Backbone interact. energy: -1.215 local terms energy: -120.332629 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -31.711 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -369.735152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.735152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.249911 (E_RNA) where: Base-Base interactions energy: -248.686 where: short stacking energy: -124.336 Base-Backbone interact. energy: -0.915 local terms energy: -120.648938 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -35.274 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: 1, replica: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -470.305915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.305915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.463401 (E_RNA) where: Base-Base interactions energy: -325.290 where: short stacking energy: -138.410 Base-Backbone interact. energy: -0.112 local terms energy: -145.061059 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -39.792 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: 2 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -463.017444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.017444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.169090 (E_RNA) where: Base-Base interactions energy: -308.465 where: short stacking energy: -141.477 Base-Backbone interact. energy: -0.527 local terms energy: -154.177823 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -32.081 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -43.606 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -435.337361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.337361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.447690 (E_RNA) where: Base-Base interactions energy: -295.409 where: short stacking energy: -142.005 Base-Backbone interact. energy: -0.486 local terms energy: -139.552768 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -38.897 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: 3 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -448.108663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.108663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.723900 (E_RNA) where: Base-Base interactions energy: -303.959 where: short stacking energy: -137.657 Base-Backbone interact. energy: -0.006 local terms energy: -144.758914 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -39.555 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -439.524003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.524003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.094775 (E_RNA) where: Base-Base interactions energy: -299.364 where: short stacking energy: -128.142 Base-Backbone interact. energy: -0.341 local terms energy: -140.389467 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -37.138 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: 6, replica: 7 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -412.781303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.781303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.746278 (E_RNA) where: Base-Base interactions energy: -268.767 where: short stacking energy: -118.979 Base-Backbone interact. energy: -0.267 local terms energy: -144.712745 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -38.080 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: 7, replica: 10 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -386.501048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.501048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.355478 (E_RNA) where: Base-Base interactions energy: -272.437 where: short stacking energy: -124.377 Base-Backbone interact. energy: -0.241 local terms energy: -114.676631 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -14.629 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -33.857 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -373.386813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.386813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.952130 (E_RNA) where: Base-Base interactions energy: -253.861 where: short stacking energy: -118.155 Base-Backbone interact. energy: 1.486 local terms energy: -126.577142 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -36.028 Dist. restrs. and SS energy: 5.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -354.754190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.754190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.946981 (E_RNA) where: Base-Base interactions energy: -237.743 where: short stacking energy: -99.680 Base-Backbone interact. energy: -0.707 local terms energy: -117.496186 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -33.007 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: 10, replica: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -360.657983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.657983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.911079 (E_RNA) where: Base-Base interactions energy: -231.529 where: short stacking energy: -116.133 Base-Backbone interact. energy: -1.152 local terms energy: -130.229397 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -37.231 Dist. restrs. and SS energy: 2.253 (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: 5 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -462.587933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.587933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.594849 (E_RNA) where: Base-Base interactions energy: -304.609 where: short stacking energy: -128.582 Base-Backbone interact. energy: -0.484 local terms energy: -157.501394 where: bonds (distance) C4'-P energy: -31.651 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -40.245 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: 2 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -467.324821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.324821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.626545 (E_RNA) where: Base-Base interactions energy: -318.786 where: short stacking energy: -137.064 Base-Backbone interact. energy: -0.423 local terms energy: -148.417610 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -38.732 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: 3, replica: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -443.014549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.014549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.144585 (E_RNA) where: Base-Base interactions energy: -302.924 where: short stacking energy: -143.854 Base-Backbone interact. energy: -0.838 local terms energy: -139.382459 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -40.297 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: 272 Temperature: 1.050000 Total energy: -428.076734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.076734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.478634 (E_RNA) where: Base-Base interactions energy: -297.206 where: short stacking energy: -135.824 Base-Backbone interact. energy: -0.111 local terms energy: -131.161179 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -16.162 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -37.437 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: 7 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -453.762317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.762317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.137071 (E_RNA) where: Base-Base interactions energy: -309.675 where: short stacking energy: -152.389 Base-Backbone interact. energy: -0.020 local terms energy: -144.441454 where: bonds (distance) C4'-P energy: -30.786 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -44.698 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: 6, replica: 1 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -418.672824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.672824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.621175 (E_RNA) where: Base-Base interactions energy: -287.601 where: short stacking energy: -128.442 Base-Backbone interact. energy: -0.615 local terms energy: -132.404988 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -31.899 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -34.555 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -388.257165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.257165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.368242 (E_RNA) where: Base-Base interactions energy: -266.238 where: short stacking energy: -116.022 Base-Backbone interact. energy: -0.183 local terms energy: -122.947193 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -9.304 tors. eta vs tors. theta energy: -39.493 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: 8, replica: 10 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -370.972532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.972532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.594848 (E_RNA) where: Base-Base interactions energy: -263.449 where: short stacking energy: -118.584 Base-Backbone interact. energy: -0.143 local terms energy: -109.003080 where: bonds (distance) C4'-P energy: -9.604 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -32.631 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: 9, replica: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -366.198399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.198399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.378167 (E_RNA) where: Base-Base interactions energy: -240.867 where: short stacking energy: -115.430 Base-Backbone interact. energy: -0.881 local terms energy: -124.630271 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -22.599 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -33.346 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -348.331519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.331519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.748478 (E_RNA) where: Base-Base interactions energy: -227.342 where: short stacking energy: -104.104 Base-Backbone interact. energy: -0.184 local terms energy: -121.222572 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -25.252 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: 1, replica: 5 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -461.789200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.789200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.848623 (E_RNA) where: Base-Base interactions energy: -314.033 where: short stacking energy: -134.888 Base-Backbone interact. energy: -0.257 local terms energy: -147.559230 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -42.919 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: 6 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -463.267530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.267530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.344922 (E_RNA) where: Base-Base interactions energy: -318.092 where: short stacking energy: -140.729 Base-Backbone interact. energy: -0.014 local terms energy: -146.238845 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -43.849 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: 3, replica: 2 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -453.505983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.505983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.689118 (E_RNA) where: Base-Base interactions energy: -311.271 where: short stacking energy: -134.157 Base-Backbone interact. energy: -0.046 local terms energy: -142.372710 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -40.960 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: 7 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -449.725682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.725682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.875321 (E_RNA) where: Base-Base interactions energy: -303.930 where: short stacking energy: -137.078 Base-Backbone interact. energy: 0.379 local terms energy: -146.324494 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -42.135 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -431.382169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.382169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.813755 (E_RNA) where: Base-Base interactions energy: -293.124 where: short stacking energy: -138.766 Base-Backbone interact. energy: -0.541 local terms energy: -138.148301 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -40.225 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: 6, replica: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -423.269976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.269976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.000207 (E_RNA) where: Base-Base interactions energy: -289.999 where: short stacking energy: -141.612 Base-Backbone interact. energy: -0.032 local terms energy: -133.969440 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -43.384 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: 7, replica: 1 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -394.113181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.113181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.747377 (E_RNA) where: Base-Base interactions energy: -273.619 where: short stacking energy: -119.216 Base-Backbone interact. energy: -0.695 local terms energy: -122.433363 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -34.264 Dist. restrs. and SS energy: 2.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -380.933663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.933663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.444016 (E_RNA) where: Base-Base interactions energy: -255.197 where: short stacking energy: -122.803 Base-Backbone interact. energy: -0.122 local terms energy: -126.125291 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -33.893 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: 273 Temperature: 1.300000 Total energy: -377.133245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.133245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.458946 (E_RNA) where: Base-Base interactions energy: -251.100 where: short stacking energy: -120.960 Base-Backbone interact. energy: -0.012 local terms energy: -126.346783 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -37.352 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: 10, replica: 9 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -349.234100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.234100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.786261 (E_RNA) where: Base-Base interactions energy: -230.510 where: short stacking energy: -114.162 Base-Backbone interact. energy: 0.020 local terms energy: -119.295466 where: bonds (distance) C4'-P energy: -12.879 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -33.262 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: 1, replica: 6 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -466.920215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.920215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.316230 (E_RNA) where: Base-Base interactions energy: -320.609 where: short stacking energy: -139.854 Base-Backbone interact. energy: -0.150 local terms energy: -148.556617 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -40.977 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: 2, replica: 5 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -450.320166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.320166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.399943 (E_RNA) where: Base-Base interactions energy: -303.024 where: short stacking energy: -143.425 Base-Backbone interact. energy: -0.592 local terms energy: -146.784462 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -44.867 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: 274 Temperature: 1.000000 Total energy: -458.392197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.392197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.588271 (E_RNA) where: Base-Base interactions energy: -313.244 where: short stacking energy: -130.969 Base-Backbone interact. energy: -0.079 local terms energy: -145.265368 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -39.449 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -449.153338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.153338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.408619 (E_RNA) where: Base-Base interactions energy: -296.262 where: short stacking energy: -148.052 Base-Backbone interact. energy: 0.490 local terms energy: -153.636504 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -42.857 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: 4 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -438.978836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.978836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.099441 (E_RNA) where: Base-Base interactions energy: -299.617 where: short stacking energy: -140.318 Base-Backbone interact. energy: -0.295 local terms energy: -139.187737 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -43.859 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -421.522272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.522272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.432507 (E_RNA) where: Base-Base interactions energy: -284.786 where: short stacking energy: -129.295 Base-Backbone interact. energy: -0.360 local terms energy: -137.286570 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -40.763 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -391.966690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.966690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.127236 (E_RNA) where: Base-Base interactions energy: -263.529 where: short stacking energy: -124.205 Base-Backbone interact. energy: -0.467 local terms energy: -129.130984 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -41.136 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: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -380.727076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.727076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.840121 (E_RNA) where: Base-Base interactions energy: -254.816 where: short stacking energy: -119.399 Base-Backbone interact. energy: -0.006 local terms energy: -126.017654 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -37.015 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: 9, replica: 9 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -379.479075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.479075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.710421 (E_RNA) where: Base-Base interactions energy: -244.620 where: short stacking energy: -114.605 Base-Backbone interact. energy: -0.086 local terms energy: -135.004975 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -33.080 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -359.763027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.763027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.619025 (E_RNA) where: Base-Base interactions energy: -235.068 where: short stacking energy: -116.649 Base-Backbone interact. energy: -0.055 local terms energy: -125.495158 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -33.727 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: 1, replica: 6 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -463.191403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.191403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.310546 (E_RNA) where: Base-Base interactions energy: -308.909 where: short stacking energy: -147.323 Base-Backbone interact. energy: -0.475 local terms energy: -153.927263 where: bonds (distance) C4'-P energy: -31.049 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -46.013 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: 2 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -467.651221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.651221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.829359 (E_RNA) where: Base-Base interactions energy: -321.583 where: short stacking energy: -146.974 Base-Backbone interact. energy: -0.979 local terms energy: -145.267098 where: bonds (distance) C4'-P energy: -30.447 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -39.842 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -451.526455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.526455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.605875 (E_RNA) where: Base-Base interactions energy: -314.419 where: short stacking energy: -147.877 Base-Backbone interact. energy: -0.314 local terms energy: -136.872715 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -40.395 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -450.542164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.542164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.731984 (E_RNA) where: Base-Base interactions energy: -306.539 where: short stacking energy: -146.365 Base-Backbone interact. energy: -0.079 local terms energy: -144.114713 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -43.930 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: 7 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -444.766664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.766664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.966936 (E_RNA) where: Base-Base interactions energy: -300.787 where: short stacking energy: -143.362 Base-Backbone interact. energy: -0.429 local terms energy: -143.750963 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -44.693 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: 3 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -442.408943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.408943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.679959 (E_RNA) where: Base-Base interactions energy: -295.104 where: short stacking energy: -141.010 Base-Backbone interact. energy: -0.093 local terms energy: -147.483464 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -43.243 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -392.059820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.059820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.573316 (E_RNA) where: Base-Base interactions energy: -264.403 where: short stacking energy: -125.959 Base-Backbone interact. energy: -0.071 local terms energy: -129.098579 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -38.005 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -379.825357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.825357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.349021 (E_RNA) where: Base-Base interactions energy: -253.768 where: short stacking energy: -122.359 Base-Backbone interact. energy: -0.560 local terms energy: -127.020842 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -35.257 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -366.391796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.391796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.713995 (E_RNA) where: Base-Base interactions energy: -258.098 where: short stacking energy: -121.098 Base-Backbone interact. energy: -0.020 local terms energy: -108.596180 where: bonds (distance) C4'-P energy: -13.416 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -22.346 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -36.896 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: 10 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -358.431286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.431286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.449010 (E_RNA) where: Base-Base interactions energy: -234.903 where: short stacking energy: -118.668 Base-Backbone interact. energy: -0.124 local terms energy: -124.421666 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -34.689 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -456.186006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.186006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.263920 (E_RNA) where: Base-Base interactions energy: -305.847 where: short stacking energy: -146.684 Base-Backbone interact. energy: -1.028 local terms energy: -149.389266 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -41.623 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: 2 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -458.773493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.773493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.976664 (E_RNA) where: Base-Base interactions energy: -309.215 where: short stacking energy: -132.965 Base-Backbone interact. energy: -0.435 local terms energy: -149.327127 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -39.124 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -453.207676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.207676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.232135 (E_RNA) where: Base-Base interactions energy: -308.801 where: short stacking energy: -137.707 Base-Backbone interact. energy: -0.006 local terms energy: -144.425021 where: bonds (distance) C4'-P energy: -30.261 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -41.575 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -443.703687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.703687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.553103 (E_RNA) where: Base-Base interactions energy: -306.329 where: short stacking energy: -138.781 Base-Backbone interact. energy: -0.206 local terms energy: -138.018781 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -39.535 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -428.221631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.221631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.817763 (E_RNA) where: Base-Base interactions energy: -292.605 where: short stacking energy: -128.670 Base-Backbone interact. energy: -0.090 local terms energy: -136.122994 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -44.786 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: 6, replica: 7 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -435.787666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.787666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.643739 (E_RNA) where: Base-Base interactions energy: -301.785 where: short stacking energy: -148.493 Base-Backbone interact. energy: 0.281 local terms energy: -135.139390 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -45.586 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: 7, replica: 1 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -370.796439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.796439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.157239 (E_RNA) where: Base-Base interactions energy: -249.907 where: short stacking energy: -113.303 Base-Backbone interact. energy: -0.501 local terms energy: -120.749766 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -32.139 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: 8, replica: 9 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -377.346059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.346059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.440748 (E_RNA) where: Base-Base interactions energy: -258.937 where: short stacking energy: -125.657 Base-Backbone interact. energy: -0.356 local terms energy: -118.147601 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -39.131 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -363.149708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.149708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.505553 (E_RNA) where: Base-Base interactions energy: -253.738 where: short stacking energy: -107.827 Base-Backbone interact. energy: 0.586 local terms energy: -111.352931 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -12.439 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -28.702 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: 10, replica: 8 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -345.008548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.008548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.774861 (E_RNA) where: Base-Base interactions energy: -229.270 where: short stacking energy: -103.521 Base-Backbone interact. energy: -0.411 local terms energy: -116.094354 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -27.387 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: 1, replica: 6 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -450.837104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.837104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.622858 (E_RNA) where: Base-Base interactions energy: -311.894 where: short stacking energy: -147.394 Base-Backbone interact. energy: -0.195 local terms energy: -140.534416 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -43.076 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: 2, replica: 5 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -455.266831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.266831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.427241 (E_RNA) where: Base-Base interactions energy: -302.938 where: short stacking energy: -147.176 Base-Backbone interact. energy: -0.050 local terms energy: -152.439455 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -45.513 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -466.646378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.646378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.734612 (E_RNA) where: Base-Base interactions energy: -320.025 where: short stacking energy: -137.300 Base-Backbone interact. energy: -0.181 local terms energy: -146.529067 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -41.895 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: 4 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -446.890436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.890436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.105946 (E_RNA) where: Base-Base interactions energy: -306.105 where: short stacking energy: -150.749 Base-Backbone interact. energy: -0.910 local terms energy: -140.091200 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -43.529 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -440.346983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.346983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.486589 (E_RNA) where: Base-Base interactions energy: -303.742 where: short stacking energy: -144.495 Base-Backbone interact. energy: -0.017 local terms energy: -136.727243 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -43.446 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: 7 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -438.261785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.261785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.035176 (E_RNA) where: Base-Base interactions energy: -301.793 where: short stacking energy: -135.305 Base-Backbone interact. energy: -0.988 local terms energy: -136.254632 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -42.723 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: 7, replica: 1 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -371.214279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.214279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.423675 (E_RNA) where: Base-Base interactions energy: -250.095 where: short stacking energy: -113.547 Base-Backbone interact. energy: -0.482 local terms energy: -121.846443 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -33.223 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -374.940974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.940974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.197620 (E_RNA) where: Base-Base interactions energy: -245.647 where: short stacking energy: -114.707 Base-Backbone interact. energy: -0.608 local terms energy: -128.941736 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -32.393 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: 9 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -360.026049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.026049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.619004 (E_RNA) where: Base-Base interactions energy: -245.523 where: short stacking energy: -115.544 Base-Backbone interact. energy: -0.873 local terms energy: -114.223254 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -31.522 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -346.297454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.297454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.674849 (E_RNA) where: Base-Base interactions energy: -231.146 where: short stacking energy: -117.297 Base-Backbone interact. energy: -0.057 local terms energy: -115.471453 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -33.987 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: 1, replica: 5 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -468.802271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.802271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.178555 (E_RNA) where: Base-Base interactions energy: -313.466 where: short stacking energy: -149.816 Base-Backbone interact. energy: -0.211 local terms energy: -155.502235 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -35.672 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -47.128 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: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -453.853985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.853985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.008727 (E_RNA) where: Base-Base interactions energy: -309.159 where: short stacking energy: -142.906 Base-Backbone interact. energy: -0.099 local terms energy: -144.750914 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -43.188 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: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -462.298697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.298697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.773637 (E_RNA) where: Base-Base interactions energy: -320.038 where: short stacking energy: -156.509 Base-Backbone interact. energy: -0.001 local terms energy: -142.734778 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -44.841 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: 2 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -447.613670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.613670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.723335 (E_RNA) where: Base-Base interactions energy: -308.765 where: short stacking energy: -134.067 Base-Backbone interact. energy: -0.131 local terms energy: -138.827729 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -15.869 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -41.624 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: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -436.051038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.051038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.148207 (E_RNA) where: Base-Base interactions energy: -294.647 where: short stacking energy: -129.772 Base-Backbone interact. energy: -1.581 local terms energy: -139.919882 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -40.143 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -422.411538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.411538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.886171 (E_RNA) where: Base-Base interactions energy: -289.266 where: short stacking energy: -137.269 Base-Backbone interact. energy: -0.028 local terms energy: -133.592778 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -42.659 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -363.576545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.576545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.744667 (E_RNA) where: Base-Base interactions energy: -239.356 where: short stacking energy: -103.723 Base-Backbone interact. energy: -0.302 local terms energy: -124.086928 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -28.338 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -377.881826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.881826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.728635 (E_RNA) where: Base-Base interactions energy: -254.915 where: short stacking energy: -111.224 Base-Backbone interact. energy: -0.036 local terms energy: -124.778069 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -20.508 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -38.256 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -346.447585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.447585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.612877 (E_RNA) where: Base-Base interactions energy: -232.545 where: short stacking energy: -102.281 Base-Backbone interact. energy: 1.890 local terms energy: -117.958092 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -27.159 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -356.134977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.134977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.270071 (E_RNA) where: Base-Base interactions energy: -237.707 where: short stacking energy: -106.242 Base-Backbone interact. energy: -0.153 local terms energy: -118.409801 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -31.001 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -471.026087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.026087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.141160 (E_RNA) where: Base-Base interactions energy: -311.622 where: short stacking energy: -149.794 Base-Backbone interact. energy: -0.283 local terms energy: -159.235872 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -32.328 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -47.051 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -456.796031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.796031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.102924 (E_RNA) where: Base-Base interactions energy: -311.836 where: short stacking energy: -155.050 Base-Backbone interact. energy: -0.013 local terms energy: -145.253746 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -46.012 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: 279 Temperature: 1.000000 Total energy: -456.584334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.584334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.773547 (E_RNA) where: Base-Base interactions energy: -300.018 where: short stacking energy: -138.814 Base-Backbone interact. energy: -0.005 local terms energy: -156.750725 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -44.098 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: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -437.759803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.759803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.887629 (E_RNA) where: Base-Base interactions energy: -304.169 where: short stacking energy: -137.937 Base-Backbone interact. energy: -0.090 local terms energy: -133.628000 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -41.474 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -432.037862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.037862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.293740 (E_RNA) where: Base-Base interactions energy: -291.138 where: short stacking energy: -127.026 Base-Backbone interact. energy: -0.082 local terms energy: -141.073980 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -39.284 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: 279 Temperature: 1.150000 Total energy: -402.335441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.335441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.028479 (E_RNA) where: Base-Base interactions energy: -266.440 where: short stacking energy: -125.907 Base-Backbone interact. energy: -0.075 local terms energy: -136.513618 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -36.942 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: 7, replica: 3 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -413.181370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.181370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.655588 (E_RNA) where: Base-Base interactions energy: -286.374 where: short stacking energy: -123.681 Base-Backbone interact. energy: -0.024 local terms energy: -127.258044 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -15.118 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -39.116 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: 8, replica: 8 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -375.074904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.074904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.945887 (E_RNA) where: Base-Base interactions energy: -250.041 where: short stacking energy: -122.182 Base-Backbone interact. energy: -1.215 local terms energy: -124.689887 where: bonds (distance) C4'-P energy: -13.291 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -30.637 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: 9, replica: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -370.708913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.708913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.029172 (E_RNA) where: Base-Base interactions energy: -247.490 where: short stacking energy: -112.094 Base-Backbone interact. energy: 0.586 local terms energy: -124.125093 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -33.976 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: 9 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -340.072817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.072817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.612695 (E_RNA) where: Base-Base interactions energy: -224.263 where: short stacking energy: -105.121 Base-Backbone interact. energy: -0.145 local terms energy: -116.204908 where: bonds (distance) C4'-P energy: -14.023 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -32.736 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: 280 Temperature: 0.900000 Total energy: -475.351594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.351594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.427425 (E_RNA) where: Base-Base interactions energy: -323.505 where: short stacking energy: -154.987 Base-Backbone interact. energy: -0.393 local terms energy: -151.529098 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -43.715 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -461.140506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.140506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.328533 (E_RNA) where: Base-Base interactions energy: -310.327 where: short stacking energy: -149.270 Base-Backbone interact. energy: 0.031 local terms energy: -151.032782 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -43.725 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -451.107626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.107626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.221804 (E_RNA) where: Base-Base interactions energy: -306.229 where: short stacking energy: -134.234 Base-Backbone interact. energy: -0.145 local terms energy: -146.847510 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -45.301 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -436.731471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.731471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.983324 (E_RNA) where: Base-Base interactions energy: -289.180 where: short stacking energy: -133.869 Base-Backbone interact. energy: -0.374 local terms energy: -147.429790 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -44.414 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: 5, replica: 1 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -442.873630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.873630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.962088 (E_RNA) where: Base-Base interactions energy: -295.516 where: short stacking energy: -130.509 Base-Backbone interact. energy: -0.626 local terms energy: -148.820331 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -43.463 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -435.878760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.878760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.524237 (E_RNA) where: Base-Base interactions energy: -301.237 where: short stacking energy: -139.518 Base-Backbone interact. energy: -0.542 local terms energy: -135.745368 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -43.790 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: 7, replica: 8 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -374.537651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.537651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.116064 (E_RNA) where: Base-Base interactions energy: -260.450 where: short stacking energy: -108.515 Base-Backbone interact. energy: -0.210 local terms energy: -115.456352 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -28.750 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: 3 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -404.940501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.940501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.298690 (E_RNA) where: Base-Base interactions energy: -266.736 where: short stacking energy: -136.238 Base-Backbone interact. energy: -0.386 local terms energy: -138.176061 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -42.694 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: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -359.129223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.129223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.682549 (E_RNA) where: Base-Base interactions energy: -256.949 where: short stacking energy: -123.863 Base-Backbone interact. energy: 1.173 local terms energy: -106.907228 where: bonds (distance) C4'-P energy: -15.111 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -19.986 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -36.110 Dist. restrs. and SS energy: 3.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -334.283100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.283100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.448948 (E_RNA) where: Base-Base interactions energy: -226.626 where: short stacking energy: -100.442 Base-Backbone interact. energy: 0.069 local terms energy: -107.892397 where: bonds (distance) C4'-P energy: -11.222 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -30.285 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -473.795503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.795503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.992387 (E_RNA) where: Base-Base interactions energy: -317.562 where: short stacking energy: -156.514 Base-Backbone interact. energy: -0.002 local terms energy: -156.428384 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -45.806 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: 6 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -453.707521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.707521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.993562 (E_RNA) where: Base-Base interactions energy: -313.064 where: short stacking energy: -146.408 Base-Backbone interact. energy: 0.435 local terms energy: -141.364997 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -44.357 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: 5 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -438.415675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.415675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.511039 (E_RNA) where: Base-Base interactions energy: -304.191 where: short stacking energy: -138.570 Base-Backbone interact. energy: -0.686 local terms energy: -135.633870 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -40.059 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -428.729812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.729812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.818377 (E_RNA) where: Base-Base interactions energy: -296.406 where: short stacking energy: -134.311 Base-Backbone interact. energy: -1.563 local terms energy: -133.849376 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -40.551 Dist. restrs. and SS energy: 3.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -440.325276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.325276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.586889 (E_RNA) where: Base-Base interactions energy: -303.319 where: short stacking energy: -144.562 Base-Backbone interact. energy: -0.419 local terms energy: -136.848903 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -45.676 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: 2 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -421.781160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.781160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.406396 (E_RNA) where: Base-Base interactions energy: -272.256 where: short stacking energy: -122.179 Base-Backbone interact. energy: -0.094 local terms energy: -150.056046 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -38.036 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: 7, replica: 8 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -375.251439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.251439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.159480 (E_RNA) where: Base-Base interactions energy: -255.099 where: short stacking energy: -116.560 Base-Backbone interact. energy: -0.010 local terms energy: -121.049974 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -32.423 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: 8, replica: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -404.701810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.701810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.182103 (E_RNA) where: Base-Base interactions energy: -275.737 where: short stacking energy: -118.899 Base-Backbone interact. energy: -0.034 local terms energy: -129.410860 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -39.271 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -348.513904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.513904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.777784 (E_RNA) where: Base-Base interactions energy: -228.975 where: short stacking energy: -91.141 Base-Backbone interact. energy: -0.033 local terms energy: -119.769634 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -29.425 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: 9 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -344.100436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.100436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.563903 (E_RNA) where: Base-Base interactions energy: -232.389 where: short stacking energy: -101.695 Base-Backbone interact. energy: 0.277 local terms energy: -113.451705 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -31.617 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: 1, replica: 6 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -471.268937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.268937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.396416 (E_RNA) where: Base-Base interactions energy: -319.190 where: short stacking energy: -158.474 Base-Backbone interact. energy: 0.358 local terms energy: -152.564024 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -18.707 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: 2, replica: 4 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -467.604304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.604304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.769671 (E_RNA) where: Base-Base interactions energy: -319.788 where: short stacking energy: -148.822 Base-Backbone interact. energy: -0.052 local terms energy: -147.929442 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -43.092 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: 5 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -441.228836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.228836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.362377 (E_RNA) where: Base-Base interactions energy: -303.667 where: short stacking energy: -132.031 Base-Backbone interact. energy: -0.579 local terms energy: -137.116516 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -42.791 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: 4, replica: 1 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -434.892810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.892810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.573154 (E_RNA) where: Base-Base interactions energy: -297.858 where: short stacking energy: -124.925 Base-Backbone interact. energy: -0.892 local terms energy: -137.823780 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -40.133 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: 5, replica: 7 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -436.606567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.606567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.923614 (E_RNA) where: Base-Base interactions energy: -293.873 where: short stacking energy: -125.427 Base-Backbone interact. energy: -0.539 local terms energy: -142.511358 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -41.514 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -424.819703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.819703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.813304 (E_RNA) where: Base-Base interactions energy: -280.190 where: short stacking energy: -130.426 Base-Backbone interact. energy: -0.841 local terms energy: -144.783015 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -38.560 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -367.959017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.959017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.685445 (E_RNA) where: Base-Base interactions energy: -248.945 where: short stacking energy: -106.635 Base-Backbone interact. energy: -0.293 local terms energy: -120.447076 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -35.518 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: 3 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -375.236321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.236321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.649827 (E_RNA) where: Base-Base interactions energy: -248.703 where: short stacking energy: -119.122 Base-Backbone interact. energy: -0.012 local terms energy: -126.934909 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -18.019 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -38.911 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: 9, replica: 9 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -372.993015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.993015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.388334 (E_RNA) where: Base-Base interactions energy: -257.177 where: short stacking energy: -123.283 Base-Backbone interact. energy: -0.113 local terms energy: -116.097784 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -30.049 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: 10, replica: 10 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -342.483345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.483345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.026276 (E_RNA) where: Base-Base interactions energy: -219.544 where: short stacking energy: -97.937 Base-Backbone interact. energy: -0.239 local terms energy: -123.243083 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -22.052 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -465.315316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.315316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.383502 (E_RNA) where: Base-Base interactions energy: -314.253 where: short stacking energy: -142.858 Base-Backbone interact. energy: -0.006 local terms energy: -151.124209 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -44.808 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: 283 Temperature: 0.950000 Total energy: -464.155781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.155781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.324267 (E_RNA) where: Base-Base interactions energy: -320.991 where: short stacking energy: -146.395 Base-Backbone interact. energy: -0.068 local terms energy: -145.265580 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -44.262 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -461.461579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.461579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.553901 (E_RNA) where: Base-Base interactions energy: -308.508 where: short stacking energy: -147.712 Base-Backbone interact. energy: -0.106 local terms energy: -152.939260 where: bonds (distance) C4'-P energy: -29.420 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -43.478 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -428.150674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.150674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.689988 (E_RNA) where: Base-Base interactions energy: -282.087 where: short stacking energy: -129.663 Base-Backbone interact. energy: -0.216 local terms energy: -146.386716 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -44.274 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: 5, replica: 1 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -429.293120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.293120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.005024 (E_RNA) where: Base-Base interactions energy: -289.434 where: short stacking energy: -133.877 Base-Backbone interact. energy: -0.577 local terms energy: -139.994640 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -42.601 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: 6, replica: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -418.189447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.189447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.676092 (E_RNA) where: Base-Base interactions energy: -277.908 where: short stacking energy: -130.872 Base-Backbone interact. energy: -0.005 local terms energy: -140.763083 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -42.818 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: 7, replica: 8 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -414.887784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.887784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.983357 (E_RNA) where: Base-Base interactions energy: -282.510 where: short stacking energy: -130.865 Base-Backbone interact. energy: -0.504 local terms energy: -131.969718 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -37.193 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -373.001458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.001458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.511351 (E_RNA) where: Base-Base interactions energy: -255.801 where: short stacking energy: -116.403 Base-Backbone interact. energy: 1.528 local terms energy: -119.238186 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -30.665 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: 9 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -355.996266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.996266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.427391 (E_RNA) where: Base-Base interactions energy: -248.483 where: short stacking energy: -123.815 Base-Backbone interact. energy: 0.791 local terms energy: -109.735560 where: bonds (distance) C4'-P energy: -14.837 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -9.239 tors. eta vs tors. theta energy: -36.973 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: 10, replica: 10 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -348.452369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.452369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.968484 (E_RNA) where: Base-Base interactions energy: -232.841 where: short stacking energy: -111.742 Base-Backbone interact. energy: -0.332 local terms energy: -115.795539 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: -32.715 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: 1, replica: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -474.069007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.069007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.180178 (E_RNA) where: Base-Base interactions energy: -314.179 where: short stacking energy: -150.404 Base-Backbone interact. energy: -0.617 local terms energy: -161.384141 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -35.452 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -48.024 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: 6 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -454.231495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.231495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.916256 (E_RNA) where: Base-Base interactions energy: -308.400 where: short stacking energy: -153.633 Base-Backbone interact. energy: -0.175 local terms energy: -146.341547 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -43.236 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: 3, replica: 7 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -441.522296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.522296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.940870 (E_RNA) where: Base-Base interactions energy: -290.887 where: short stacking energy: -140.480 Base-Backbone interact. energy: -0.005 local terms energy: -151.049238 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -43.942 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: 4 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -446.650662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.650662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.830918 (E_RNA) where: Base-Base interactions energy: -301.718 where: short stacking energy: -141.933 Base-Backbone interact. energy: -0.725 local terms energy: -144.388371 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -47.784 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: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -429.053151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.053151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.276498 (E_RNA) where: Base-Base interactions energy: -299.652 where: short stacking energy: -115.256 Base-Backbone interact. energy: -0.184 local terms energy: -129.439855 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -34.083 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: 284 Temperature: 1.150000 Total energy: -396.020498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.020498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.606929 (E_RNA) where: Base-Base interactions energy: -258.370 where: short stacking energy: -113.427 Base-Backbone interact. energy: -0.318 local terms energy: -137.919323 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -38.335 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -411.477578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.477578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.226004 (E_RNA) where: Base-Base interactions energy: -280.588 where: short stacking energy: -129.472 Base-Backbone interact. energy: -0.028 local terms energy: -131.610052 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -42.954 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -373.610019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.610019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.997644 (E_RNA) where: Base-Base interactions energy: -239.532 where: short stacking energy: -104.262 Base-Backbone interact. energy: -1.044 local terms energy: -133.421489 where: bonds (distance) C4'-P energy: -30.216 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -29.730 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: 9 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -380.257809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.257809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.646037 (E_RNA) where: Base-Base interactions energy: -252.536 where: short stacking energy: -124.508 Base-Backbone interact. energy: -0.187 local terms energy: -127.922905 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -36.531 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: 10, replica: 10 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -356.295444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.295444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.891762 (E_RNA) where: Base-Base interactions energy: -233.133 where: short stacking energy: -106.735 Base-Backbone interact. energy: -0.490 local terms energy: -123.268863 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -31.419 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: 1, replica: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -471.490178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.490178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.739199 (E_RNA) where: Base-Base interactions energy: -319.039 where: short stacking energy: -151.376 Base-Backbone interact. energy: -0.008 local terms energy: -153.692551 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -47.103 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -457.646077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.646077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.756366 (E_RNA) where: Base-Base interactions energy: -316.161 where: short stacking energy: -152.861 Base-Backbone interact. energy: -0.015 local terms energy: -141.580484 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -46.063 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -437.329736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.329736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.792277 (E_RNA) where: Base-Base interactions energy: -309.381 where: short stacking energy: -147.448 Base-Backbone interact. energy: -0.122 local terms energy: -128.289359 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -7.291 tors. eta vs tors. theta energy: -41.397 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: 4, replica: 4 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -442.869255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.869255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.911270 (E_RNA) where: Base-Base interactions energy: -306.440 where: short stacking energy: -136.135 Base-Backbone interact. energy: -0.369 local terms energy: -136.102588 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -37.468 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -407.437233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.437233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.024767 (E_RNA) where: Base-Base interactions energy: -260.352 where: short stacking energy: -118.979 Base-Backbone interact. energy: 0.433 local terms energy: -149.105099 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -37.461 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: 6, replica: 8 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -422.835960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.835960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.424176 (E_RNA) where: Base-Base interactions energy: -290.750 where: short stacking energy: -133.793 Base-Backbone interact. energy: -0.013 local terms energy: -133.660790 where: bonds (distance) C4'-P energy: -29.561 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -17.078 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -40.029 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: 7, replica: 1 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -389.669379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.669379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.759419 (E_RNA) where: Base-Base interactions energy: -256.564 where: short stacking energy: -122.004 Base-Backbone interact. energy: -1.966 local terms energy: -134.229575 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -41.481 Dist. restrs. and SS energy: 3.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -373.358186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.358186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.922030 (E_RNA) where: Base-Base interactions energy: -249.950 where: short stacking energy: -113.653 Base-Backbone interact. energy: -0.236 local terms energy: -124.736857 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -32.396 Dist. restrs. and SS energy: 1.564 (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: 9 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -406.123335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.123335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.378449 (E_RNA) where: Base-Base interactions energy: -267.858 where: short stacking energy: -128.149 Base-Backbone interact. energy: -0.000 local terms energy: -138.519900 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: -40.794 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: 10, replica: 10 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -346.228914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.228914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.831115 (E_RNA) where: Base-Base interactions energy: -222.955 where: short stacking energy: -93.910 Base-Backbone interact. energy: -0.851 local terms energy: -123.024993 where: bonds (distance) C4'-P energy: -29.180 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -24.172 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: 1, replica: 7 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -464.978067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.978067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.054457 (E_RNA) where: Base-Base interactions energy: -309.463 where: short stacking energy: -148.088 Base-Backbone interact. energy: -0.209 local terms energy: -155.382712 where: bonds (distance) C4'-P energy: -30.157 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -43.303 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -459.886960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.886960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.797972 (E_RNA) where: Base-Base interactions energy: -306.511 where: short stacking energy: -137.986 Base-Backbone interact. energy: -0.004 local terms energy: -155.282972 where: bonds (distance) C4'-P energy: -29.710 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -44.992 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -455.338413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.338413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.193044 (E_RNA) where: Base-Base interactions energy: -312.284 where: short stacking energy: -148.144 Base-Backbone interact. energy: -0.112 local terms energy: -144.796124 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -43.579 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: 4, replica: 4 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -423.307057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.307057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.643996 (E_RNA) where: Base-Base interactions energy: -290.736 where: short stacking energy: -130.492 Base-Backbone interact. energy: -0.291 local terms energy: -134.617722 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -40.985 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: 5, replica: 8 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -425.132335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.132335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.251398 (E_RNA) where: Base-Base interactions energy: -295.164 where: short stacking energy: -131.399 Base-Backbone interact. energy: -1.129 local terms energy: -128.957970 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -23.618 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -42.699 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: 2 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -390.257523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.257523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.316401 (E_RNA) where: Base-Base interactions energy: -262.706 where: short stacking energy: -111.044 Base-Backbone interact. energy: -0.022 local terms energy: -127.588572 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -32.838 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -398.826380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.826380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.352353 (E_RNA) where: Base-Base interactions energy: -271.588 where: short stacking energy: -131.091 Base-Backbone interact. energy: -0.389 local terms energy: -129.375434 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -40.302 Dist. restrs. and SS energy: 2.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -403.910765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.910765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.345302 (E_RNA) where: Base-Base interactions energy: -272.400 where: short stacking energy: -120.645 Base-Backbone interact. energy: -0.053 local terms energy: -131.892719 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -33.825 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: 9 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -386.987720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.987720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.332658 (E_RNA) where: Base-Base interactions energy: -276.226 where: short stacking energy: -119.837 Base-Backbone interact. energy: -1.062 local terms energy: -110.044502 where: bonds (distance) C4'-P energy: -11.921 bonds (distance) P-C4' energy: -17.479 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -41.445 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -330.270340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.270340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.557435 (E_RNA) where: Base-Base interactions energy: -222.266 where: short stacking energy: -95.379 Base-Backbone interact. energy: 1.676 local terms energy: -109.967078 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -25.442 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: 7 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -467.289405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.289405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.373798 (E_RNA) where: Base-Base interactions energy: -315.513 where: short stacking energy: -156.747 Base-Backbone interact. energy: -0.289 local terms energy: -151.571970 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -45.727 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: 6 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -460.100541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.100541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.885553 (E_RNA) where: Base-Base interactions energy: -318.122 where: short stacking energy: -142.731 Base-Backbone interact. energy: -0.237 local terms energy: -142.526679 where: bonds (distance) C4'-P energy: -30.104 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -45.698 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: 5 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -450.900481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.900481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.788420 (E_RNA) where: Base-Base interactions energy: -305.911 where: short stacking energy: -140.702 Base-Backbone interact. energy: -0.878 local terms energy: -144.999574 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -44.616 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -452.179751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.179751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.991810 (E_RNA) where: Base-Base interactions energy: -306.224 where: short stacking energy: -137.463 Base-Backbone interact. energy: -0.005 local terms energy: -146.762668 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -41.732 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: 5, replica: 8 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -437.299454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.299454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.649036 (E_RNA) where: Base-Base interactions energy: -301.022 where: short stacking energy: -135.655 Base-Backbone interact. energy: -0.181 local terms energy: -136.445977 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -41.582 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: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -430.637409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.637409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.563205 (E_RNA) where: Base-Base interactions energy: -290.312 where: short stacking energy: -132.848 Base-Backbone interact. energy: -0.068 local terms energy: -141.183196 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -41.615 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: 7, replica: 2 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -381.184657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.184657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.576243 (E_RNA) where: Base-Base interactions energy: -259.331 where: short stacking energy: -116.882 Base-Backbone interact. energy: -0.861 local terms energy: -121.384137 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -32.765 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -365.286475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.286475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.856544 (E_RNA) where: Base-Base interactions energy: -240.548 where: short stacking energy: -111.158 Base-Backbone interact. energy: -0.165 local terms energy: -125.143995 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -36.230 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: 9, replica: 1 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -437.853309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.853309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.331249 (E_RNA) where: Base-Base interactions energy: -308.589 where: short stacking energy: -132.637 Base-Backbone interact. energy: -0.674 local terms energy: -129.068473 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -40.145 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: 10 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -319.731692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.731692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.141017 (E_RNA) where: Base-Base interactions energy: -206.018 where: short stacking energy: -85.801 Base-Backbone interact. energy: -0.323 local terms energy: -114.799979 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -26.488 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: 1, replica: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -467.112081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.112081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.177895 (E_RNA) where: Base-Base interactions energy: -309.217 where: short stacking energy: -152.450 Base-Backbone interact. energy: 0.872 local terms energy: -158.833365 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -31.483 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -46.062 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -461.867952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.867952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.293587 (E_RNA) where: Base-Base interactions energy: -308.363 where: short stacking energy: -145.639 Base-Backbone interact. energy: -1.504 local terms energy: -153.426296 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -44.157 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: 3, replica: 4 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -452.349357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.349357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.294927 (E_RNA) where: Base-Base interactions energy: -316.014 where: short stacking energy: -136.864 Base-Backbone interact. energy: -0.016 local terms energy: -138.265290 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -45.084 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -434.752933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.752933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.924036 (E_RNA) where: Base-Base interactions energy: -298.067 where: short stacking energy: -124.660 Base-Backbone interact. energy: -0.508 local terms energy: -136.348698 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -37.906 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: 8 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -429.286552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.286552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.705993 (E_RNA) where: Base-Base interactions energy: -286.840 where: short stacking energy: -140.566 Base-Backbone interact. energy: -0.325 local terms energy: -144.540835 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -44.827 Dist. restrs. and SS energy: 2.419 (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: 288 Temperature: 1.150000 Total energy: -433.354297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.354297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.455502 (E_RNA) where: Base-Base interactions energy: -285.621 where: short stacking energy: -132.155 Base-Backbone interact. energy: -0.012 local terms energy: -147.823181 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -40.704 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: 9 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -390.538896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.538896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.613910 (E_RNA) where: Base-Base interactions energy: -274.535 where: short stacking energy: -116.975 Base-Backbone interact. energy: -0.317 local terms energy: -117.762567 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -33.591 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: 2 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -383.593294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.593294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.259329 (E_RNA) where: Base-Base interactions energy: -254.085 where: short stacking energy: -110.171 Base-Backbone interact. energy: -0.372 local terms energy: -129.802889 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -33.387 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: 9, replica: 1 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -355.639734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.639734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.878298 (E_RNA) where: Base-Base interactions energy: -241.277 where: short stacking energy: -112.069 Base-Backbone interact. energy: -0.195 local terms energy: -114.406634 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -29.070 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -346.022600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.022600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.408598 (E_RNA) where: Base-Base interactions energy: -236.421 where: short stacking energy: -99.420 Base-Backbone interact. energy: -0.837 local terms energy: -109.151181 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -16.954 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -31.843 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: 1, replica: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -471.133017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.133017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.192647 (E_RNA) where: Base-Base interactions energy: -314.970 where: short stacking energy: -155.400 Base-Backbone interact. energy: -0.033 local terms energy: -156.189617 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -45.422 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: 289 Temperature: 0.950000 Total energy: -456.852001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.852001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.889922 (E_RNA) where: Base-Base interactions energy: -301.888 where: short stacking energy: -143.327 Base-Backbone interact. energy: -0.540 local terms energy: -154.462053 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -42.639 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -459.017162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.017162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.157340 (E_RNA) where: Base-Base interactions energy: -309.698 where: short stacking energy: -153.833 Base-Backbone interact. energy: -0.404 local terms energy: -150.055234 where: bonds (distance) C4'-P energy: -30.856 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -47.843 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: 4, replica: 8 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -428.825174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.825174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.089456 (E_RNA) where: Base-Base interactions energy: -294.610 where: short stacking energy: -135.467 Base-Backbone interact. energy: -0.889 local terms energy: -134.590785 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -39.015 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: 5, replica: 5 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -422.354483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.354483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.729480 (E_RNA) where: Base-Base interactions energy: -289.091 where: short stacking energy: -134.155 Base-Backbone interact. energy: 0.561 local terms energy: -134.199765 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -34.571 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: 6, replica: 3 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -431.941322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.941322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.385899 (E_RNA) where: Base-Base interactions energy: -288.521 where: short stacking energy: -138.422 Base-Backbone interact. energy: -0.665 local terms energy: -143.199855 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -42.682 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: 7, replica: 9 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -410.004475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.004475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.914174 (E_RNA) where: Base-Base interactions energy: -281.651 where: short stacking energy: -123.339 Base-Backbone interact. energy: -0.052 local terms energy: -130.210855 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -36.238 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: 8, replica: 2 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -378.922356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.922356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.159833 (E_RNA) where: Base-Base interactions energy: -271.702 where: short stacking energy: -130.585 Base-Backbone interact. energy: -0.055 local terms energy: -109.403448 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -13.370 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -10.981 tors. eta vs tors. theta energy: -39.727 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -332.406311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.406311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.256146 (E_RNA) where: Base-Base interactions energy: -226.405 where: short stacking energy: -108.008 Base-Backbone interact. energy: -0.310 local terms energy: -107.541478 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -27.937 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: 10, replica: 10 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -382.570507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.570507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.754656 (E_RNA) where: Base-Base interactions energy: -265.122 where: short stacking energy: -115.466 Base-Backbone interact. energy: -1.713 local terms energy: -115.920164 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -32.510 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -468.273064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.273064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.425174 (E_RNA) where: Base-Base interactions energy: -317.012 where: short stacking energy: -151.508 Base-Backbone interact. energy: -0.014 local terms energy: -151.399023 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -44.641 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: 6 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -448.017317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.017317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.251117 (E_RNA) where: Base-Base interactions energy: -305.049 where: short stacking energy: -135.046 Base-Backbone interact. energy: -0.270 local terms energy: -142.931892 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -40.355 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: 3, replica: 8 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -441.741041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.741041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.931389 (E_RNA) where: Base-Base interactions energy: -299.408 where: short stacking energy: -138.118 Base-Backbone interact. energy: -0.041 local terms energy: -143.482385 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -43.308 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: 4, replica: 4 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -439.466549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.466549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.646715 (E_RNA) where: Base-Base interactions energy: -304.549 where: short stacking energy: -138.606 Base-Backbone interact. energy: -0.272 local terms energy: -135.825288 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -41.997 Dist. restrs. and SS energy: 1.180 (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: 3 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -431.466562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.466562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.196334 (E_RNA) where: Base-Base interactions energy: -296.817 where: short stacking energy: -130.930 Base-Backbone interact. energy: -0.113 local terms energy: -135.266039 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -40.312 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: 6, replica: 5 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -429.595998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.595998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.797308 (E_RNA) where: Base-Base interactions energy: -293.195 where: short stacking energy: -138.393 Base-Backbone interact. energy: -0.422 local terms energy: -136.180632 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -44.570 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: 2 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -386.374802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.374802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.355890 (E_RNA) where: Base-Base interactions energy: -274.397 where: short stacking energy: -126.853 Base-Backbone interact. energy: -0.105 local terms energy: -112.853945 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -33.068 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -365.230092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.230092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.508657 (E_RNA) where: Base-Base interactions energy: -243.982 where: short stacking energy: -117.134 Base-Backbone interact. energy: -0.302 local terms energy: -121.224706 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -36.246 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -378.993554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.993554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.459837 (E_RNA) where: Base-Base interactions energy: -253.631 where: short stacking energy: -107.655 Base-Backbone interact. energy: -0.841 local terms energy: -124.987955 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -28.802 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: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -352.094516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.094516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.347550 (E_RNA) where: Base-Base interactions energy: -236.504 where: short stacking energy: -86.112 Base-Backbone interact. energy: -0.679 local terms energy: -115.164636 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -20.008 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -28.354 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: 291 Temperature: 0.900000 Total energy: -472.791433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.791433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.863771 (E_RNA) where: Base-Base interactions energy: -310.089 where: short stacking energy: -148.148 Base-Backbone interact. energy: -0.619 local terms energy: -162.155517 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -46.678 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: 6 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -467.715497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.715497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.300165 (E_RNA) where: Base-Base interactions energy: -321.761 where: short stacking energy: -143.693 Base-Backbone interact. energy: -0.178 local terms energy: -146.361148 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -44.223 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: 3, replica: 8 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -459.241539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.241539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.832128 (E_RNA) where: Base-Base interactions energy: -313.704 where: short stacking energy: -137.210 Base-Backbone interact. energy: 0.018 local terms energy: -147.146747 where: bonds (distance) C4'-P energy: -31.545 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -42.013 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -449.419984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.419984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.915628 (E_RNA) where: Base-Base interactions energy: -313.136 where: short stacking energy: -142.096 Base-Backbone interact. energy: -0.503 local terms energy: -136.276468 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -38.171 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: 5, replica: 4 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -434.335333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.335333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.005270 (E_RNA) where: Base-Base interactions energy: -304.126 where: short stacking energy: -139.376 Base-Backbone interact. energy: -0.413 local terms energy: -131.466716 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -41.629 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -427.588678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.588678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.843973 (E_RNA) where: Base-Base interactions energy: -286.680 where: short stacking energy: -128.891 Base-Backbone interact. energy: -0.162 local terms energy: -141.001354 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -37.476 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -370.345797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.345797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.562771 (E_RNA) where: Base-Base interactions energy: -255.437 where: short stacking energy: -114.936 Base-Backbone interact. energy: -0.299 local terms energy: -116.827488 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -35.292 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -383.745533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.745533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.031827 (E_RNA) where: Base-Base interactions energy: -262.982 where: short stacking energy: -115.428 Base-Backbone interact. energy: -0.827 local terms energy: -120.222088 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -33.496 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: 9, replica: 9 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -377.752787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.752787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.245398 (E_RNA) where: Base-Base interactions energy: -250.608 where: short stacking energy: -103.555 Base-Backbone interact. energy: 0.327 local terms energy: -127.964452 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -29.622 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -343.481501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.481501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.531602 (E_RNA) where: Base-Base interactions energy: -234.509 where: short stacking energy: -111.202 Base-Backbone interact. energy: -0.150 local terms energy: -108.872492 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -30.288 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -483.815151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.815151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.050249 (E_RNA) where: Base-Base interactions energy: -331.848 where: short stacking energy: -151.631 Base-Backbone interact. energy: -0.247 local terms energy: -151.955877 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -47.660 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: 7 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -466.781628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.781628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.015704 (E_RNA) where: Base-Base interactions energy: -317.645 where: short stacking energy: -154.665 Base-Backbone interact. energy: -0.003 local terms energy: -149.367897 where: bonds (distance) C4'-P energy: -30.734 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -43.645 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: 3, replica: 3 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -439.384587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.384587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.568352 (E_RNA) where: Base-Base interactions energy: -294.098 where: short stacking energy: -146.288 Base-Backbone interact. energy: -0.053 local terms energy: -145.417242 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -41.368 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -439.331561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.331561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.626248 (E_RNA) where: Base-Base interactions energy: -301.758 where: short stacking energy: -136.093 Base-Backbone interact. energy: -0.133 local terms energy: -137.735450 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -43.176 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: 292 Temperature: 1.100000 Total energy: -434.981067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.981067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.323270 (E_RNA) where: Base-Base interactions energy: -304.694 where: short stacking energy: -134.780 Base-Backbone interact. energy: 0.529 local terms energy: -131.158469 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -37.700 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: 4 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -422.268836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.268836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.868249 (E_RNA) where: Base-Base interactions energy: -286.736 where: short stacking energy: -131.931 Base-Backbone interact. energy: -0.006 local terms energy: -136.126824 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -47.237 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: 7, replica: 10 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -380.180102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.180102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.813739 (E_RNA) where: Base-Base interactions energy: -246.474 where: short stacking energy: -106.442 Base-Backbone interact. energy: -0.244 local terms energy: -135.095141 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -33.661 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -368.342589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.342589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.600784 (E_RNA) where: Base-Base interactions energy: -252.950 where: short stacking energy: -108.204 Base-Backbone interact. energy: -0.008 local terms energy: -115.643076 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -30.348 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -354.096955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.096955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.363227 (E_RNA) where: Base-Base interactions energy: -240.769 where: short stacking energy: -117.803 Base-Backbone interact. energy: -0.413 local terms energy: -113.181696 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -7.678 tors. eta vs tors. theta energy: -33.247 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: 10, replica: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -355.620999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.620999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.711384 (E_RNA) where: Base-Base interactions energy: -238.865 where: short stacking energy: -112.100 Base-Backbone interact. energy: -0.170 local terms energy: -117.676798 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -18.087 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -32.772 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: 1, replica: 6 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -472.903015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.903015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.560369 (E_RNA) where: Base-Base interactions energy: -313.721 where: short stacking energy: -153.260 Base-Backbone interact. energy: -0.081 local terms energy: -160.758491 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -47.206 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: 2, replica: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -466.558541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.558541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.917760 (E_RNA) where: Base-Base interactions energy: -312.750 where: short stacking energy: -151.414 Base-Backbone interact. energy: -0.826 local terms energy: -153.341632 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -47.596 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: 3, replica: 7 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -448.513489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.513489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.611313 (E_RNA) where: Base-Base interactions energy: -311.877 where: short stacking energy: -150.016 Base-Backbone interact. energy: -0.305 local terms energy: -136.429427 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -21.573 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -43.733 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: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -447.575541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.575541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.665100 (E_RNA) where: Base-Base interactions energy: -311.736 where: short stacking energy: -130.392 Base-Backbone interact. energy: -0.549 local terms energy: -135.380119 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -40.512 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: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -447.837105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.837105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.075413 (E_RNA) where: Base-Base interactions energy: -293.747 where: short stacking energy: -147.082 Base-Backbone interact. energy: -0.051 local terms energy: -155.277328 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -45.544 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: 6, replica: 10 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -384.467495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.467495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.893160 (E_RNA) where: Base-Base interactions energy: -260.677 where: short stacking energy: -118.203 Base-Backbone interact. energy: -0.091 local terms energy: -125.125476 where: bonds (distance) C4'-P energy: -29.809 bonds (distance) P-C4' energy: -15.984 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -34.862 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: 4 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -422.183279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.183279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.658402 (E_RNA) where: Base-Base interactions energy: -283.987 where: short stacking energy: -120.956 Base-Backbone interact. energy: -1.449 local terms energy: -137.222927 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -37.507 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: 8, replica: 5 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -358.714845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.714845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.758847 (E_RNA) where: Base-Base interactions energy: -243.156 where: short stacking energy: -109.511 Base-Backbone interact. energy: 1.135 local terms energy: -116.738084 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -31.869 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -374.884505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.884505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.593602 (E_RNA) where: Base-Base interactions energy: -249.408 where: short stacking energy: -115.213 Base-Backbone interact. energy: -0.129 local terms energy: -126.057311 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -35.300 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: 10, replica: 9 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -363.059476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.059476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.019315 (E_RNA) where: Base-Base interactions energy: -233.820 where: short stacking energy: -113.155 Base-Backbone interact. energy: -0.770 local terms energy: -129.428751 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -38.966 Dist. restrs. and SS energy: 0.960 (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: 3 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -468.418517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.418517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.532450 (E_RNA) where: Base-Base interactions energy: -316.018 where: short stacking energy: -142.188 Base-Backbone interact. energy: -0.239 local terms energy: -152.275762 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -41.905 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -463.251645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.251645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.229221 (E_RNA) where: Base-Base interactions energy: -310.749 where: short stacking energy: -152.832 Base-Backbone interact. energy: -0.507 local terms energy: -152.973297 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -47.159 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -454.016735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.016735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.286270 (E_RNA) where: Base-Base interactions energy: -319.231 where: short stacking energy: -134.532 Base-Backbone interact. energy: -0.571 local terms energy: -134.483684 where: bonds (distance) C4'-P energy: -30.837 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -35.063 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: 7 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -442.820668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.820668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.183082 (E_RNA) where: Base-Base interactions energy: -296.705 where: short stacking energy: -141.415 Base-Backbone interact. energy: -0.060 local terms energy: -147.417134 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -43.487 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -427.308215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.308215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.925973 (E_RNA) where: Base-Base interactions energy: -287.194 where: short stacking energy: -132.784 Base-Backbone interact. energy: -0.015 local terms energy: -140.717029 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -39.800 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: 10 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -407.839886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.839886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.963854 (E_RNA) where: Base-Base interactions energy: -283.387 where: short stacking energy: -127.126 Base-Backbone interact. energy: -0.120 local terms energy: -125.456628 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -36.573 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: 7, replica: 4 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -405.025631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.025631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.115745 (E_RNA) where: Base-Base interactions energy: -270.096 where: short stacking energy: -134.099 Base-Backbone interact. energy: -0.305 local terms energy: -134.714723 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -40.345 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: 5 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -366.819860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.819860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.838436 (E_RNA) where: Base-Base interactions energy: -252.102 where: short stacking energy: -110.731 Base-Backbone interact. energy: 0.586 local terms energy: -115.322191 where: bonds (distance) C4'-P energy: -14.716 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -29.327 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -400.257937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.257937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.380003 (E_RNA) where: Base-Base interactions energy: -278.112 where: short stacking energy: -129.970 Base-Backbone interact. energy: -0.217 local terms energy: -123.051710 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -39.381 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: 10, replica: 9 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -337.700099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.700099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.154259 (E_RNA) where: Base-Base interactions energy: -230.777 where: short stacking energy: -106.383 Base-Backbone interact. energy: -0.076 local terms energy: -107.301507 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -30.352 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: 3 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -473.928133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.928133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.973964 (E_RNA) where: Base-Base interactions energy: -314.596 where: short stacking energy: -146.490 Base-Backbone interact. energy: -0.577 local terms energy: -158.800468 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -43.488 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: 2 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -458.376492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.376492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.452724 (E_RNA) where: Base-Base interactions energy: -313.591 where: short stacking energy: -133.929 Base-Backbone interact. energy: -1.049 local terms energy: -143.812786 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -37.227 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -459.418924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.418924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.195609 (E_RNA) where: Base-Base interactions energy: -314.614 where: short stacking energy: -140.544 Base-Backbone interact. energy: 0.245 local terms energy: -145.826139 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -43.445 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: 4, replica: 7 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -446.011393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.011393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.643798 (E_RNA) where: Base-Base interactions energy: -306.805 where: short stacking energy: -144.553 Base-Backbone interact. energy: -0.003 local terms energy: -141.836054 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -44.119 Dist. restrs. and SS energy: 2.632 (S_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: 295 Temperature: 1.100000 Total energy: -440.062642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.062642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.243577 (E_RNA) where: Base-Base interactions energy: -298.528 where: short stacking energy: -139.048 Base-Backbone interact. energy: -0.443 local terms energy: -141.272815 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -40.689 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -420.932514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.932514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.278411 (E_RNA) where: Base-Base interactions energy: -292.440 where: short stacking energy: -135.101 Base-Backbone interact. energy: -0.267 local terms energy: -128.570656 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -19.381 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -41.841 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: 7, replica: 10 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -385.231697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.231697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.390607 (E_RNA) where: Base-Base interactions energy: -265.488 where: short stacking energy: -107.484 Base-Backbone interact. energy: -0.137 local terms energy: -120.765407 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -35.135 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -397.714205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.714205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.051610 (E_RNA) where: Base-Base interactions energy: -271.318 where: short stacking energy: -120.747 Base-Backbone interact. energy: -0.113 local terms energy: -126.621017 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -37.123 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: 9, replica: 5 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -364.309813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.309813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.832349 (E_RNA) where: Base-Base interactions energy: -235.519 where: short stacking energy: -108.031 Base-Backbone interact. energy: -0.171 local terms energy: -129.142557 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -32.506 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: 9 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -329.198896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.198896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.756389 (E_RNA) where: Base-Base interactions energy: -216.692 where: short stacking energy: -92.500 Base-Backbone interact. energy: -0.413 local terms energy: -113.651659 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -28.810 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: 3 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -472.968354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.968354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.087329 (E_RNA) where: Base-Base interactions energy: -324.851 where: short stacking energy: -140.130 Base-Backbone interact. energy: -1.406 local terms energy: -146.830296 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -43.768 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: 2 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -465.772408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.772408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.976613 (E_RNA) where: Base-Base interactions energy: -319.715 where: short stacking energy: -140.106 Base-Backbone interact. energy: -0.172 local terms energy: -146.089480 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -37.112 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: 6 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -460.310599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.310599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.597044 (E_RNA) where: Base-Base interactions energy: -309.493 where: short stacking energy: -143.122 Base-Backbone interact. energy: -0.258 local terms energy: -151.846181 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -44.028 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: 4, replica: 7 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -444.293536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.293536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.356263 (E_RNA) where: Base-Base interactions energy: -288.088 where: short stacking energy: -133.125 Base-Backbone interact. energy: -0.001 local terms energy: -156.267756 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -45.001 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: 5, replica: 4 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -446.342924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.342924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.387864 (E_RNA) where: Base-Base interactions energy: -298.944 where: short stacking energy: -146.727 Base-Backbone interact. energy: -0.149 local terms energy: -147.294053 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -45.290 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -424.916784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.916784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.908692 (E_RNA) where: Base-Base interactions energy: -298.744 where: short stacking energy: -141.078 Base-Backbone interact. energy: -0.074 local terms energy: -127.090357 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -40.795 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -374.738144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.738144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.409755 (E_RNA) where: Base-Base interactions energy: -249.464 where: short stacking energy: -122.322 Base-Backbone interact. energy: -0.288 local terms energy: -126.657714 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -37.244 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: 8, replica: 10 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -384.637535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.637535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.268767 (E_RNA) where: Base-Base interactions energy: -263.306 where: short stacking energy: -125.630 Base-Backbone interact. energy: -0.733 local terms energy: -122.230542 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -31.544 Dist. restrs. and SS energy: 1.631 (S_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: 296 Temperature: 1.300000 Total energy: -363.593283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.593283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.068036 (E_RNA) where: Base-Base interactions energy: -242.222 where: short stacking energy: -111.165 Base-Backbone interact. energy: 1.340 local terms energy: -123.186460 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -35.229 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: 10, replica: 5 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -352.765813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.765813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.405880 (E_RNA) where: Base-Base interactions energy: -247.376 where: short stacking energy: -110.645 Base-Backbone interact. energy: -0.391 local terms energy: -105.638653 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -18.683 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -27.998 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: 1, replica: 3 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -477.450411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.450411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.629563 (E_RNA) where: Base-Base interactions energy: -323.019 where: short stacking energy: -144.456 Base-Backbone interact. energy: -1.311 local terms energy: -153.299347 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -42.760 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: 6 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -458.398524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.398524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.723972 (E_RNA) where: Base-Base interactions energy: -309.998 where: short stacking energy: -143.301 Base-Backbone interact. energy: 0.449 local terms energy: -149.174763 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -44.186 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -452.989878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.989878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.135071 (E_RNA) where: Base-Base interactions energy: -314.715 where: short stacking energy: -136.295 Base-Backbone interact. energy: -0.116 local terms energy: -138.304174 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -38.918 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -443.610711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.610711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.806758 (E_RNA) where: Base-Base interactions energy: -299.065 where: short stacking energy: -129.341 Base-Backbone interact. energy: -0.303 local terms energy: -144.438981 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -40.446 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: 5, replica: 4 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -430.255064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.255064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.911147 (E_RNA) where: Base-Base interactions energy: -298.317 where: short stacking energy: -128.913 Base-Backbone interact. energy: -0.586 local terms energy: -132.008492 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -40.060 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: 6, replica: 8 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -408.711070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.711070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.888223 (E_RNA) where: Base-Base interactions energy: -284.019 where: short stacking energy: -127.008 Base-Backbone interact. energy: -0.245 local terms energy: -124.624492 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -39.674 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -388.136366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.136366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.790961 (E_RNA) where: Base-Base interactions energy: -255.929 where: short stacking energy: -118.356 Base-Backbone interact. energy: -0.014 local terms energy: -132.848508 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -35.461 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: 8, replica: 9 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -396.337412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.337412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.496391 (E_RNA) where: Base-Base interactions energy: -272.719 where: short stacking energy: -127.596 Base-Backbone interact. energy: -0.219 local terms energy: -123.558809 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -18.661 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -38.377 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -351.646481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.646481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.681915 (E_RNA) where: Base-Base interactions energy: -236.387 where: short stacking energy: -111.528 Base-Backbone interact. energy: -0.966 local terms energy: -116.329547 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -31.241 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -352.664035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.664035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.194548 (E_RNA) where: Base-Base interactions energy: -235.203 where: short stacking energy: -105.747 Base-Backbone interact. energy: 0.326 local terms energy: -118.318212 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -31.261 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: 298 Temperature: 0.900000 Total energy: -477.239278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.239278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.367875 (E_RNA) where: Base-Base interactions energy: -324.202 where: short stacking energy: -137.606 Base-Backbone interact. energy: -1.174 local terms energy: -151.992440 where: bonds (distance) C4'-P energy: -30.261 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -41.677 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: 6 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -465.906477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.906477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.395383 (E_RNA) where: Base-Base interactions energy: -311.030 where: short stacking energy: -147.143 Base-Backbone interact. energy: -0.612 local terms energy: -155.753713 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -48.124 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -449.632950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.632950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.423038 (E_RNA) where: Base-Base interactions energy: -302.647 where: short stacking energy: -130.817 Base-Backbone interact. energy: -0.516 local terms energy: -147.259496 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -41.805 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: 4, replica: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -446.335670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.335670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.803936 (E_RNA) where: Base-Base interactions energy: -306.953 where: short stacking energy: -134.072 Base-Backbone interact. energy: -0.559 local terms energy: -139.292253 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -39.688 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: 5, replica: 8 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -436.142458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.142458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.357789 (E_RNA) where: Base-Base interactions energy: -295.062 where: short stacking energy: -145.179 Base-Backbone interact. energy: -0.126 local terms energy: -141.169960 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -44.220 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: 6, replica: 4 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -422.159482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.159482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.600100 (E_RNA) where: Base-Base interactions energy: -285.242 where: short stacking energy: -125.774 Base-Backbone interact. energy: 0.064 local terms energy: -137.421976 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -39.765 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -387.215738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.215738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.745171 (E_RNA) where: Base-Base interactions energy: -252.996 where: short stacking energy: -124.307 Base-Backbone interact. energy: -0.034 local terms energy: -134.715381 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -34.759 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: 8, replica: 1 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -413.153074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.153074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.439017 (E_RNA) where: Base-Base interactions energy: -271.694 where: short stacking energy: -127.919 Base-Backbone interact. energy: -0.090 local terms energy: -141.655316 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -38.291 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: 9, replica: 5 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -348.617991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.617991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.277961 (E_RNA) where: Base-Base interactions energy: -233.133 where: short stacking energy: -114.585 Base-Backbone interact. energy: -0.123 local terms energy: -116.022201 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -26.909 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: 10, replica: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -355.499167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.499167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.986553 (E_RNA) where: Base-Base interactions energy: -237.810 where: short stacking energy: -111.998 Base-Backbone interact. energy: 0.292 local terms energy: -118.468881 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -18.145 flat angles C4'-P-C4' energy: -21.966 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -35.609 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: 3 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -472.602672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.602672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.841320 (E_RNA) where: Base-Base interactions energy: -328.530 where: short stacking energy: -139.327 Base-Backbone interact. energy: -0.115 local terms energy: -144.195817 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -36.499 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: 7 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -467.037962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.037962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.129183 (E_RNA) where: Base-Base interactions energy: -303.171 where: short stacking energy: -141.060 Base-Backbone interact. energy: -0.281 local terms energy: -163.676995 where: bonds (distance) C4'-P energy: -27.363 bonds (distance) P-C4' energy: -32.786 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -45.221 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -452.937209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.937209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.995450 (E_RNA) where: Base-Base interactions energy: -310.485 where: short stacking energy: -129.087 Base-Backbone interact. energy: 0.801 local terms energy: -143.311561 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -35.427 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: 8 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -446.444355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.444355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.588223 (E_RNA) where: Base-Base interactions energy: -298.804 where: short stacking energy: -144.852 Base-Backbone interact. energy: -0.022 local terms energy: -147.762499 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -44.661 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: 2 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -437.318039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.318039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.834339 (E_RNA) where: Base-Base interactions energy: -308.083 where: short stacking energy: -129.546 Base-Backbone interact. energy: -0.403 local terms energy: -129.347986 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -35.747 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: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -425.643809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.643809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.796917 (E_RNA) where: Base-Base interactions energy: -285.158 where: short stacking energy: -149.078 Base-Backbone interact. energy: -0.106 local terms energy: -140.532404 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -42.096 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -370.576612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.576612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.895319 (E_RNA) where: Base-Base interactions energy: -250.258 where: short stacking energy: -111.303 Base-Backbone interact. energy: -0.510 local terms energy: -120.127905 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -26.911 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: 1 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -362.031103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.031103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.329231 (E_RNA) where: Base-Base interactions energy: -254.314 where: short stacking energy: -116.690 Base-Backbone interact. energy: -0.349 local terms energy: -107.666364 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -30.821 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -372.909855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.909855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.086831 (E_RNA) where: Base-Base interactions energy: -251.023 where: short stacking energy: -119.342 Base-Backbone interact. energy: -0.173 local terms energy: -121.891565 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -34.671 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -341.511290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.511290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.518754 (E_RNA) where: Base-Base interactions energy: -228.941 where: short stacking energy: -95.292 Base-Backbone interact. energy: -0.493 local terms energy: -114.084344 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -31.855 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: 1, replica: 7 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -465.072756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.072756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.373957 (E_RNA) where: Base-Base interactions energy: -315.792 where: short stacking energy: -142.624 Base-Backbone interact. energy: 1.403 local terms energy: -150.985853 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -45.919 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: 3 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -468.834130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.834130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.992436 (E_RNA) where: Base-Base interactions energy: -331.107 where: short stacking energy: -148.564 Base-Backbone interact. energy: -0.419 local terms energy: -137.466639 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -39.265 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -463.895404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.895404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.108994 (E_RNA) where: Base-Base interactions energy: -315.892 where: short stacking energy: -147.646 Base-Backbone interact. energy: -0.211 local terms energy: -148.006380 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -43.369 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: 6 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -446.560200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.560200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.776993 (E_RNA) where: Base-Base interactions energy: -305.209 where: short stacking energy: -138.440 Base-Backbone interact. energy: -1.066 local terms energy: -140.501741 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -38.759 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: 5, replica: 4 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -447.520610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.520610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.780136 (E_RNA) where: Base-Base interactions energy: -301.244 where: short stacking energy: -137.767 Base-Backbone interact. energy: -0.280 local terms energy: -146.255557 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -22.026 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -45.711 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: 6, replica: 2 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -428.909914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.909914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.012277 (E_RNA) where: Base-Base interactions energy: -295.054 where: short stacking energy: -122.723 Base-Backbone interact. energy: -0.739 local terms energy: -133.219131 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -36.825 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: 1 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -420.823142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.823142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.937594 (E_RNA) where: Base-Base interactions energy: -283.024 where: short stacking energy: -129.992 Base-Backbone interact. energy: -0.215 local terms energy: -137.699344 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -37.947 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -363.168602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.168602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.852354 (E_RNA) where: Base-Base interactions energy: -237.474 where: short stacking energy: -116.319 Base-Backbone interact. energy: -0.209 local terms energy: -127.169497 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -32.701 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: 9, replica: 5 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -341.110147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.110147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.353359 (E_RNA) where: Base-Base interactions energy: -235.964 where: short stacking energy: -100.916 Base-Backbone interact. energy: 0.914 local terms energy: -106.302789 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -19.425 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -28.769 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -332.256844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.256844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.896521 (E_RNA) where: Base-Base interactions energy: -229.020 where: short stacking energy: -106.902 Base-Backbone interact. energy: -1.306 local terms energy: -104.570781 where: bonds (distance) C4'-P energy: -13.481 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -20.198 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -28.122 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: 1, replica: 7 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -471.716808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.716808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.726395 (E_RNA) where: Base-Base interactions energy: -314.892 where: short stacking energy: -143.079 Base-Backbone interact. energy: -0.621 local terms energy: -156.212948 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -44.624 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: 8 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -464.138555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.138555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.491085 (E_RNA) where: Base-Base interactions energy: -316.630 where: short stacking energy: -152.949 Base-Backbone interact. energy: -0.697 local terms energy: -147.164346 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -46.471 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -468.860255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.860255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.132869 (E_RNA) where: Base-Base interactions energy: -317.756 where: short stacking energy: -142.701 Base-Backbone interact. energy: -0.137 local terms energy: -151.239575 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -41.376 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: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -440.211513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.211513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.708467 (E_RNA) where: Base-Base interactions energy: -299.895 where: short stacking energy: -135.993 Base-Backbone interact. energy: -0.148 local terms energy: -140.665032 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -40.566 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -431.781462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.781462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.785035 (E_RNA) where: Base-Base interactions energy: -291.220 where: short stacking energy: -139.825 Base-Backbone interact. energy: -0.313 local terms energy: -140.251391 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -45.102 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -420.864306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.864306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.234509 (E_RNA) where: Base-Base interactions energy: -288.917 where: short stacking energy: -131.888 Base-Backbone interact. energy: -0.833 local terms energy: -131.484198 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -21.547 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -43.181 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -407.723736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.723736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.707968 (E_RNA) where: Base-Base interactions energy: -275.630 where: short stacking energy: -117.539 Base-Backbone interact. energy: -0.067 local terms energy: -134.010640 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -34.075 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -368.314426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.314426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.486083 (E_RNA) where: Base-Base interactions energy: -231.688 where: short stacking energy: -107.032 Base-Backbone interact. energy: -0.508 local terms energy: -136.290667 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -36.454 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: 9, replica: 9 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -364.196894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.196894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.838222 (E_RNA) where: Base-Base interactions energy: -234.544 where: short stacking energy: -110.539 Base-Backbone interact. energy: -0.388 local terms energy: -132.906509 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -35.225 Dist. restrs. and SS energy: 3.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -392.726269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.726269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.348962 (E_RNA) where: Base-Base interactions energy: -263.925 where: short stacking energy: -121.329 Base-Backbone interact. energy: -0.657 local terms energy: -128.767247 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -37.224 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -461.834190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.834190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.056291 (E_RNA) where: Base-Base interactions energy: -313.071 where: short stacking energy: -152.592 Base-Backbone interact. energy: -0.296 local terms energy: -148.688707 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -47.383 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: 7 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -460.634837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.634837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.934020 (E_RNA) where: Base-Base interactions energy: -305.931 where: short stacking energy: -145.998 Base-Backbone interact. energy: -0.125 local terms energy: -154.878270 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -44.527 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: 6 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -456.772249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.772249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.166628 (E_RNA) where: Base-Base interactions energy: -305.882 where: short stacking energy: -143.867 Base-Backbone interact. energy: -0.002 local terms energy: -151.282783 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -43.580 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -451.027323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.027323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.349365 (E_RNA) where: Base-Base interactions energy: -316.545 where: short stacking energy: -132.220 Base-Backbone interact. energy: -0.447 local terms energy: -134.357330 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -40.530 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -441.074474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.074474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.760907 (E_RNA) where: Base-Base interactions energy: -302.741 where: short stacking energy: -143.793 Base-Backbone interact. energy: -0.063 local terms energy: -139.957737 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -41.348 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: 6, replica: 1 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -385.506693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.506693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.777248 (E_RNA) where: Base-Base interactions energy: -267.529 where: short stacking energy: -121.607 Base-Backbone interact. energy: -0.535 local terms energy: -117.712551 where: bonds (distance) C4'-P energy: -15.835 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -35.722 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -427.992309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.992309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.762457 (E_RNA) where: Base-Base interactions energy: -289.196 where: short stacking energy: -133.484 Base-Backbone interact. energy: -0.179 local terms energy: -140.386787 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -36.889 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: 8, replica: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -387.137499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.137499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.498045 (E_RNA) where: Base-Base interactions energy: -269.030 where: short stacking energy: -117.624 Base-Backbone interact. energy: -0.027 local terms energy: -118.441556 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -30.265 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: 10 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -350.802877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.802877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.030015 (E_RNA) where: Base-Base interactions energy: -248.793 where: short stacking energy: -112.473 Base-Backbone interact. energy: -0.371 local terms energy: -101.866387 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -17.979 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -7.744 tors. eta vs tors. theta energy: -23.969 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: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -349.178359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.178359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.316323 (E_RNA) where: Base-Base interactions energy: -238.893 where: short stacking energy: -110.544 Base-Backbone interact. energy: -0.388 local terms energy: -111.034779 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -21.338 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -28.438 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -468.839697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.839697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.041996 (E_RNA) where: Base-Base interactions energy: -327.571 where: short stacking energy: -143.727 Base-Backbone interact. energy: -0.420 local terms energy: -141.051189 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -43.021 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -465.835613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.835613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.073526 (E_RNA) where: Base-Base interactions energy: -316.468 where: short stacking energy: -152.257 Base-Backbone interact. energy: -0.009 local terms energy: -149.596603 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -45.021 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -454.153757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.153757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.279718 (E_RNA) where: Base-Base interactions energy: -298.193 where: short stacking energy: -133.691 Base-Backbone interact. energy: -0.332 local terms energy: -155.755056 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -43.766 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -462.699864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.699864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.984077 (E_RNA) where: Base-Base interactions energy: -326.406 where: short stacking energy: -143.995 Base-Backbone interact. energy: -0.372 local terms energy: -136.206092 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -41.328 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: 4 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -439.408845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.408845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.548496 (E_RNA) where: Base-Base interactions energy: -303.121 where: short stacking energy: -140.954 Base-Backbone interact. energy: -0.047 local terms energy: -137.380456 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -42.013 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: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -438.866206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.866206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.467325 (E_RNA) where: Base-Base interactions energy: -296.869 where: short stacking energy: -133.654 Base-Backbone interact. energy: -0.096 local terms energy: -142.502320 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -35.051 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: 7, replica: 1 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -387.800512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.800512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.267571 (E_RNA) where: Base-Base interactions energy: -269.180 where: short stacking energy: -120.970 Base-Backbone interact. energy: -0.095 local terms energy: -118.992031 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -38.465 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: 8, replica: 10 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -371.442422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.442422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.233976 (E_RNA) where: Base-Base interactions energy: -244.958 where: short stacking energy: -119.787 Base-Backbone interact. energy: -0.106 local terms energy: -127.170166 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -34.748 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -364.478764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.478764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.664985 (E_RNA) where: Base-Base interactions energy: -241.804 where: short stacking energy: -112.278 Base-Backbone interact. energy: -0.814 local terms energy: -122.047279 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -14.624 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: -37.291 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: 9 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -369.601118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.601118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.402129 (E_RNA) where: Base-Base interactions energy: -240.527 where: short stacking energy: -117.929 Base-Backbone interact. energy: 0.719 local terms energy: -130.593802 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -38.611 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: 304 Temperature: 0.900000 Total energy: -468.150142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.150142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.271737 (E_RNA) where: Base-Base interactions energy: -321.836 where: short stacking energy: -145.723 Base-Backbone interact. energy: -0.703 local terms energy: -145.732430 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -43.481 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: 6 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -452.019358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.019358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.250873 (E_RNA) where: Base-Base interactions energy: -301.980 where: short stacking energy: -145.153 Base-Backbone interact. energy: -0.075 local terms energy: -150.196261 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -39.551 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: 3 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -461.193169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.193169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.552276 (E_RNA) where: Base-Base interactions energy: -312.568 where: short stacking energy: -138.572 Base-Backbone interact. energy: -0.610 local terms energy: -148.375118 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -43.869 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: 4, replica: 7 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -419.742595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.742595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.033135 (E_RNA) where: Base-Base interactions energy: -305.632 where: short stacking energy: -132.173 Base-Backbone interact. energy: -0.222 local terms energy: -114.179660 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -11.171 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -37.921 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: 2 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -435.477043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.477043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.559316 (E_RNA) where: Base-Base interactions energy: -297.261 where: short stacking energy: -137.777 Base-Backbone interact. energy: -0.166 local terms energy: -139.132357 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -41.878 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: 6, replica: 4 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -433.679881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.679881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.733995 (E_RNA) where: Base-Base interactions energy: -296.988 where: short stacking energy: -144.533 Base-Backbone interact. energy: -0.016 local terms energy: -136.729644 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -44.778 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: 1 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -404.682058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.682058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.932299 (E_RNA) where: Base-Base interactions energy: -269.461 where: short stacking energy: -113.758 Base-Backbone interact. energy: -0.073 local terms energy: -135.398729 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -34.401 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -378.033998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.033998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.427043 (E_RNA) where: Base-Base interactions energy: -264.180 where: short stacking energy: -129.851 Base-Backbone interact. energy: -0.602 local terms energy: -113.644957 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -34.107 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -355.897934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.897934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.652554 (E_RNA) where: Base-Base interactions energy: -236.329 where: short stacking energy: -102.943 Base-Backbone interact. energy: -0.721 local terms energy: -119.602856 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -30.906 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: 10, replica: 5 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -343.743213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.743213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.153614 (E_RNA) where: Base-Base interactions energy: -229.796 where: short stacking energy: -103.010 Base-Backbone interact. energy: 0.906 local terms energy: -115.263584 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -17.725 flat angles P-C4'-P energy: -3.439 tors. eta vs tors. theta energy: -34.249 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: 1, replica: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -474.793541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.793541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.918228 (E_RNA) where: Base-Base interactions energy: -325.011 where: short stacking energy: -137.459 Base-Backbone interact. energy: -0.873 local terms energy: -149.034557 where: bonds (distance) C4'-P energy: -29.693 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -41.488 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -467.965128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.965128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.200398 (E_RNA) where: Base-Base interactions energy: -317.051 where: short stacking energy: -148.645 Base-Backbone interact. energy: -0.286 local terms energy: -150.863611 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -45.740 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: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -462.934771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.934771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.417451 (E_RNA) where: Base-Base interactions energy: -330.849 where: short stacking energy: -137.844 Base-Backbone interact. energy: -0.105 local terms energy: -133.463175 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -39.904 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -444.139337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.139337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.418999 (E_RNA) where: Base-Base interactions energy: -305.329 where: short stacking energy: -144.832 Base-Backbone interact. energy: -0.391 local terms energy: -138.699929 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -41.033 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -418.801688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.801688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.619943 (E_RNA) where: Base-Base interactions energy: -282.078 where: short stacking energy: -127.119 Base-Backbone interact. energy: -0.223 local terms energy: -137.318688 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -38.866 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -419.612036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.612036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.861635 (E_RNA) where: Base-Base interactions energy: -290.132 where: short stacking energy: -133.814 Base-Backbone interact. energy: 0.046 local terms energy: -129.775327 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -39.774 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -400.103779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.103779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.315604 (E_RNA) where: Base-Base interactions energy: -268.150 where: short stacking energy: -122.905 Base-Backbone interact. energy: -0.702 local terms energy: -131.463178 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -37.498 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -366.001991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.001991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.826761 (E_RNA) where: Base-Base interactions energy: -244.062 where: short stacking energy: -108.178 Base-Backbone interact. energy: -0.621 local terms energy: -123.143377 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -20.064 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -25.968 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -361.994069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.994069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.335310 (E_RNA) where: Base-Base interactions energy: -258.478 where: short stacking energy: -112.457 Base-Backbone interact. energy: -0.343 local terms energy: -103.514177 where: bonds (distance) C4'-P energy: -14.124 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -30.080 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -359.471164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.471164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.565903 (E_RNA) where: Base-Base interactions energy: -242.748 where: short stacking energy: -104.898 Base-Backbone interact. energy: -0.733 local terms energy: -118.085000 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -26.837 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -470.231357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.231357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.362024 (E_RNA) where: Base-Base interactions energy: -323.356 where: short stacking energy: -146.190 Base-Backbone interact. energy: -0.261 local terms energy: -146.744608 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -39.668 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -461.930268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.930268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.052367 (E_RNA) where: Base-Base interactions energy: -304.578 where: short stacking energy: -143.060 Base-Backbone interact. energy: 0.130 local terms energy: -157.604898 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -46.025 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: 2 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -468.272917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.272917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.328315 (E_RNA) where: Base-Base interactions energy: -333.194 where: short stacking energy: -145.411 Base-Backbone interact. energy: -1.179 local terms energy: -133.955068 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -41.266 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -454.891647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.891647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.985086 (E_RNA) where: Base-Base interactions energy: -309.783 where: short stacking energy: -135.798 Base-Backbone interact. energy: -0.675 local terms energy: -144.527831 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -39.377 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: 1 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -437.036519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.036519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.290150 (E_RNA) where: Base-Base interactions energy: -292.188 where: short stacking energy: -132.966 Base-Backbone interact. energy: -0.424 local terms energy: -144.678164 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -43.047 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: 306 Temperature: 1.150000 Total energy: -426.795122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.795122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.981692 (E_RNA) where: Base-Base interactions energy: -295.753 where: short stacking energy: -133.180 Base-Backbone interact. energy: -0.261 local terms energy: -131.968424 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -39.821 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: 7, replica: 9 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -380.273980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.273980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.543706 (E_RNA) where: Base-Base interactions energy: -255.206 where: short stacking energy: -128.832 Base-Backbone interact. energy: 1.577 local terms energy: -126.915229 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -36.513 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: 4 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -360.882380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.882380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.874920 (E_RNA) where: Base-Base interactions energy: -235.357 where: short stacking energy: -112.657 Base-Backbone interact. energy: -0.861 local terms energy: -127.656180 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -29.495 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: 9, replica: 5 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -353.386754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.386754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.732144 (E_RNA) where: Base-Base interactions energy: -232.996 where: short stacking energy: -108.987 Base-Backbone interact. energy: -0.802 local terms energy: -119.934785 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -30.006 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -331.809922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.809922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.698109 (E_RNA) where: Base-Base interactions energy: -213.554 where: short stacking energy: -93.708 Base-Backbone interact. energy: -0.472 local terms energy: -118.672577 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -32.814 flat angles C4'-P-C4' energy: -18.045 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -20.951 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -472.643934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.643934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.736582 (E_RNA) where: Base-Base interactions energy: -326.288 where: short stacking energy: -152.064 Base-Backbone interact. energy: -0.634 local terms energy: -145.815252 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -45.162 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: 2 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -472.267415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.267415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.677308 (E_RNA) where: Base-Base interactions energy: -327.850 where: short stacking energy: -140.694 Base-Backbone interact. energy: -0.068 local terms energy: -144.759481 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -41.574 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: 3, replica: 6 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -448.868953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.868953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.382796 (E_RNA) where: Base-Base interactions energy: -312.917 where: short stacking energy: -152.106 Base-Backbone interact. energy: -0.170 local terms energy: -136.296011 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -44.564 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -441.158189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.158189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.230487 (E_RNA) where: Base-Base interactions energy: -301.821 where: short stacking energy: -146.732 Base-Backbone interact. energy: -0.915 local terms energy: -138.494869 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -46.219 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: 3 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -456.205614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.205614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.635215 (E_RNA) where: Base-Base interactions energy: -314.367 where: short stacking energy: -134.547 Base-Backbone interact. energy: -0.373 local terms energy: -141.894607 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -38.679 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -421.091899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.091899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.508221 (E_RNA) where: Base-Base interactions energy: -287.013 where: short stacking energy: -131.043 Base-Backbone interact. energy: -0.085 local terms energy: -136.410776 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -42.743 Dist. restrs. and SS energy: 2.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -398.641551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.641551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.803361 (E_RNA) where: Base-Base interactions energy: -266.331 where: short stacking energy: -130.578 Base-Backbone interact. energy: -0.223 local terms energy: -133.249055 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -41.046 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -368.214891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.214891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.408364 (E_RNA) where: Base-Base interactions energy: -260.966 where: short stacking energy: -115.411 Base-Backbone interact. energy: -0.579 local terms energy: -106.863731 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -15.953 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -28.382 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: 5 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -367.752566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.752566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.917017 (E_RNA) where: Base-Base interactions energy: -254.478 where: short stacking energy: -119.081 Base-Backbone interact. energy: -0.114 local terms energy: -113.324776 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -16.442 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -31.953 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: 307 Temperature: 1.350000 Total energy: -346.440700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.440700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.686576 (E_RNA) where: Base-Base interactions energy: -232.524 where: short stacking energy: -99.232 Base-Backbone interact. energy: 1.466 local terms energy: -115.628710 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -27.786 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: 2 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -471.462795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.462795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.512974 (E_RNA) where: Base-Base interactions energy: -324.113 where: short stacking energy: -143.413 Base-Backbone interact. energy: -1.176 local terms energy: -146.223645 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -40.499 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: 308 Temperature: 0.950000 Total energy: -466.720952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.720952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.789206 (E_RNA) where: Base-Base interactions energy: -305.780 where: short stacking energy: -144.872 Base-Backbone interact. energy: -0.001 local terms energy: -161.008135 where: bonds (distance) C4'-P energy: -30.547 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -46.498 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -439.371390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.371390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.507881 (E_RNA) where: Base-Base interactions energy: -295.984 where: short stacking energy: -145.689 Base-Backbone interact. energy: -0.644 local terms energy: -142.879616 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -44.474 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: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -449.180571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.180571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.325140 (E_RNA) where: Base-Base interactions energy: -304.256 where: short stacking energy: -149.475 Base-Backbone interact. energy: -0.156 local terms energy: -144.913363 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -44.199 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -442.806675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.806675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.774994 (E_RNA) where: Base-Base interactions energy: -301.326 where: short stacking energy: -140.355 Base-Backbone interact. energy: -0.366 local terms energy: -143.083134 where: bonds (distance) C4'-P energy: -32.119 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -45.357 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -394.355166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.355166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.251616 (E_RNA) where: Base-Base interactions energy: -259.896 where: short stacking energy: -112.400 Base-Backbone interact. energy: -0.620 local terms energy: -136.735658 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -36.679 Dist. restrs. and SS energy: 2.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -429.624124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.624124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.768994 (E_RNA) where: Base-Base interactions energy: -309.021 where: short stacking energy: -128.946 Base-Backbone interact. energy: -0.074 local terms energy: -120.673664 where: bonds (distance) C4'-P energy: -13.965 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -35.928 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: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -365.555013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.555013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.746993 (E_RNA) where: Base-Base interactions energy: -248.580 where: short stacking energy: -112.021 Base-Backbone interact. energy: -0.038 local terms energy: -119.129004 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -29.861 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: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -353.389118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.389118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.635003 (E_RNA) where: Base-Base interactions energy: -240.166 where: short stacking energy: -114.454 Base-Backbone interact. energy: -0.044 local terms energy: -113.424223 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -21.976 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: -32.526 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -376.782558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.782558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.581685 (E_RNA) where: Base-Base interactions energy: -255.557 where: short stacking energy: -109.601 Base-Backbone interact. energy: -0.556 local terms energy: -122.468445 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -29.904 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -477.313832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.313832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.688640 (E_RNA) where: Base-Base interactions energy: -324.791 where: short stacking energy: -137.974 Base-Backbone interact. energy: -0.554 local terms energy: -152.343477 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -40.214 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -457.583821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.583821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.775874 (E_RNA) where: Base-Base interactions energy: -311.582 where: short stacking energy: -140.690 Base-Backbone interact. energy: -0.629 local terms energy: -145.564905 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -42.780 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: 3, replica: 1 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -448.090736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.090736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.289814 (E_RNA) where: Base-Base interactions energy: -306.039 where: short stacking energy: -151.973 Base-Backbone interact. energy: 0.104 local terms energy: -142.354840 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -45.066 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: 4, replica: 6 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -441.611596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.611596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.035019 (E_RNA) where: Base-Base interactions energy: -299.063 where: short stacking energy: -147.200 Base-Backbone interact. energy: -0.079 local terms energy: -142.893457 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -43.964 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: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -425.889842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.889842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.856543 (E_RNA) where: Base-Base interactions energy: -282.455 where: short stacking energy: -125.072 Base-Backbone interact. energy: -0.471 local terms energy: -143.930418 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -39.270 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: 6, replica: 9 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -452.304756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.304756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.479485 (E_RNA) where: Base-Base interactions energy: -312.801 where: short stacking energy: -131.982 Base-Backbone interact. energy: -1.162 local terms energy: -138.516499 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -43.479 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -384.353196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.353196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.569125 (E_RNA) where: Base-Base interactions energy: -263.995 where: short stacking energy: -117.178 Base-Backbone interact. energy: -0.449 local terms energy: -122.125350 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -29.396 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -375.036418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.036418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.595630 (E_RNA) where: Base-Base interactions energy: -254.905 where: short stacking energy: -116.764 Base-Backbone interact. energy: -0.060 local terms energy: -120.630537 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -33.117 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: 9, replica: 4 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -353.183593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.183593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.281260 (E_RNA) where: Base-Base interactions energy: -234.026 where: short stacking energy: -105.304 Base-Backbone interact. energy: 0.037 local terms energy: -119.292482 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -26.881 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -343.369302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.369302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.241298 (E_RNA) where: Base-Base interactions energy: -228.025 where: short stacking energy: -103.533 Base-Backbone interact. energy: -0.209 local terms energy: -117.007508 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -28.553 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -464.930933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.930933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.095981 (E_RNA) where: Base-Base interactions energy: -313.252 where: short stacking energy: -149.713 Base-Backbone interact. energy: -0.007 local terms energy: -151.837132 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -45.539 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: 2 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -479.283032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.283032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.343587 (E_RNA) where: Base-Base interactions energy: -335.506 where: short stacking energy: -140.704 Base-Backbone interact. energy: 2.456 local terms energy: -146.293996 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -39.282 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: 310 Temperature: 1.000000 Total energy: -461.750170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.750170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.767949 (E_RNA) where: Base-Base interactions energy: -313.696 where: short stacking energy: -146.669 Base-Backbone interact. energy: -0.248 local terms energy: -147.824084 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -41.256 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -442.611315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.611315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.200006 (E_RNA) where: Base-Base interactions energy: -306.655 where: short stacking energy: -140.598 Base-Backbone interact. energy: -0.431 local terms energy: -136.113127 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -42.571 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: 5, replica: 9 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -438.358209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.358209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.621237 (E_RNA) where: Base-Base interactions energy: -298.684 where: short stacking energy: -118.818 Base-Backbone interact. energy: -0.431 local terms energy: -139.506762 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -38.872 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: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -417.799171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.799171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.481008 (E_RNA) where: Base-Base interactions energy: -291.019 where: short stacking energy: -141.132 Base-Backbone interact. energy: -0.111 local terms energy: -129.350707 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -41.633 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -379.861167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.861167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.338757 (E_RNA) where: Base-Base interactions energy: -262.603 where: short stacking energy: -115.979 Base-Backbone interact. energy: -0.134 local terms energy: -117.601895 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -30.461 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: 8, replica: 10 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -395.446885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.446885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.777593 (E_RNA) where: Base-Base interactions energy: -260.055 where: short stacking energy: -135.003 Base-Backbone interact. energy: -0.875 local terms energy: -134.848405 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -42.603 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: 5 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -348.404616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.404616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.960409 (E_RNA) where: Base-Base interactions energy: -226.576 where: short stacking energy: -105.731 Base-Backbone interact. energy: -1.373 local terms energy: -121.010987 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -32.658 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: 10, replica: 4 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -341.215621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.215621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.808074 (E_RNA) where: Base-Base interactions energy: -232.432 where: short stacking energy: -107.099 Base-Backbone interact. energy: -0.187 local terms energy: -109.189428 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -21.597 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -27.220 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: 1, replica: 8 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -467.640449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.640449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.035436 (E_RNA) where: Base-Base interactions energy: -317.981 where: short stacking energy: -145.991 Base-Backbone interact. energy: 0.624 local terms energy: -150.678396 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -43.287 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: 2, replica: 1 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -465.015514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.015514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.096613 (E_RNA) where: Base-Base interactions energy: -309.743 where: short stacking energy: -153.997 Base-Backbone interact. energy: -0.039 local terms energy: -155.314834 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -45.728 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: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -472.271159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.271159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.438158 (E_RNA) where: Base-Base interactions energy: -325.594 where: short stacking energy: -146.458 Base-Backbone interact. energy: -0.697 local terms energy: -146.147192 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -40.877 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: 311 Temperature: 1.050000 Total energy: -439.699777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.699777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.118453 (E_RNA) where: Base-Base interactions energy: -300.109 where: short stacking energy: -131.189 Base-Backbone interact. energy: -0.358 local terms energy: -139.651255 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -38.330 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: 5, replica: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -434.387796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.387796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.667953 (E_RNA) where: Base-Base interactions energy: -293.287 where: short stacking energy: -139.794 Base-Backbone interact. energy: -0.028 local terms energy: -141.353098 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -43.218 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: 6, replica: 7 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -402.808312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.808312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.981851 (E_RNA) where: Base-Base interactions energy: -266.924 where: short stacking energy: -130.365 Base-Backbone interact. energy: -0.259 local terms energy: -135.798212 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -36.676 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: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -375.585390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.585390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.722004 (E_RNA) where: Base-Base interactions energy: -253.951 where: short stacking energy: -108.684 Base-Backbone interact. energy: -0.421 local terms energy: -121.349055 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -34.036 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: 5 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -365.406995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.406995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.737251 (E_RNA) where: Base-Base interactions energy: -237.985 where: short stacking energy: -117.247 Base-Backbone interact. energy: -0.838 local terms energy: -126.913888 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -37.073 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -377.741567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.741567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.893021 (E_RNA) where: Base-Base interactions energy: -269.672 where: short stacking energy: -115.803 Base-Backbone interact. energy: -0.706 local terms energy: -107.514961 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -15.944 flat angles C4'-P-C4' energy: -20.532 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -35.872 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -356.180841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.180841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.385368 (E_RNA) where: Base-Base interactions energy: -235.088 where: short stacking energy: -120.304 Base-Backbone interact. energy: -0.348 local terms energy: -120.949547 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -33.130 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -475.462015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.462015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.762390 (E_RNA) where: Base-Base interactions energy: -321.017 where: short stacking energy: -153.657 Base-Backbone interact. energy: -0.001 local terms energy: -154.744085 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -48.120 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: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -473.083541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.083541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.256557 (E_RNA) where: Base-Base interactions energy: -316.066 where: short stacking energy: -145.107 Base-Backbone interact. energy: -0.342 local terms energy: -156.848623 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -43.082 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: 3, replica: 9 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -463.291095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.291095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.648021 (E_RNA) where: Base-Base interactions energy: -321.515 where: short stacking energy: -134.857 Base-Backbone interact. energy: -0.699 local terms energy: -141.433931 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -39.261 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: 4, replica: 2 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -450.389839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.389839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.604536 (E_RNA) where: Base-Base interactions energy: -313.340 where: short stacking energy: -136.583 Base-Backbone interact. energy: 0.218 local terms energy: -137.481870 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -42.647 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: 312 Temperature: 1.100000 Total energy: -445.101670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.101670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.574978 (E_RNA) where: Base-Base interactions energy: -299.425 where: short stacking energy: -146.698 Base-Backbone interact. energy: -0.618 local terms energy: -146.532110 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -45.579 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -422.796108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.796108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.884124 (E_RNA) where: Base-Base interactions energy: -276.713 where: short stacking energy: -119.264 Base-Backbone interact. energy: -1.201 local terms energy: -144.970608 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -38.070 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -398.896312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.896312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.417836 (E_RNA) where: Base-Base interactions energy: -264.289 where: short stacking energy: -116.385 Base-Backbone interact. energy: -0.514 local terms energy: -135.614738 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -33.323 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: 8, replica: 5 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -365.692637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.692637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.792887 (E_RNA) where: Base-Base interactions energy: -240.077 where: short stacking energy: -111.053 Base-Backbone interact. energy: -1.075 local terms energy: -125.641044 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -29.692 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: 9, replica: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -352.513775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.513775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.264949 (E_RNA) where: Base-Base interactions energy: -235.216 where: short stacking energy: -104.715 Base-Backbone interact. energy: -0.072 local terms energy: -117.977285 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -32.615 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -356.864169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.864169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.035933 (E_RNA) where: Base-Base interactions energy: -239.915 where: short stacking energy: -106.175 Base-Backbone interact. energy: -0.502 local terms energy: -118.619311 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -29.426 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -466.361610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.361610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.406034 (E_RNA) where: Base-Base interactions energy: -317.835 where: short stacking energy: -155.195 Base-Backbone interact. energy: -0.359 local terms energy: -148.211858 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -48.359 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: 8 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -461.432346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.432346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.818177 (E_RNA) where: Base-Base interactions energy: -308.206 where: short stacking energy: -148.882 Base-Backbone interact. energy: -0.607 local terms energy: -153.006112 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -46.692 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -461.686989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.686989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.748143 (E_RNA) where: Base-Base interactions energy: -317.726 where: short stacking energy: -138.142 Base-Backbone interact. energy: -0.810 local terms energy: -143.212491 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -40.151 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -436.480157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.480157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.963506 (E_RNA) where: Base-Base interactions energy: -305.804 where: short stacking energy: -144.322 Base-Backbone interact. energy: -1.253 local terms energy: -129.906909 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -41.810 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: 5, replica: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -449.911624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.911624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.307239 (E_RNA) where: Base-Base interactions energy: -304.644 where: short stacking energy: -137.139 Base-Backbone interact. energy: -0.125 local terms energy: -145.538603 where: bonds (distance) C4'-P energy: -32.328 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -39.834 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: 6, replica: 7 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -429.392968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.392968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.638006 (E_RNA) where: Base-Base interactions energy: -293.570 where: short stacking energy: -128.311 Base-Backbone interact. energy: 0.032 local terms energy: -136.099410 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -35.096 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: 3 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -389.123056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.123056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.423227 (E_RNA) where: Base-Base interactions energy: -256.459 where: short stacking energy: -117.425 Base-Backbone interact. energy: -0.183 local terms energy: -134.781509 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -36.935 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -372.727498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.727498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.041440 (E_RNA) where: Base-Base interactions energy: -255.230 where: short stacking energy: -106.891 Base-Backbone interact. energy: -0.300 local terms energy: -117.511490 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -30.833 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: 5 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -359.219054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.219054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.033236 (E_RNA) where: Base-Base interactions energy: -233.313 where: short stacking energy: -115.725 Base-Backbone interact. energy: -0.351 local terms energy: -126.369487 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -33.125 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: 10, replica: 4 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -367.772173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.772173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.088973 (E_RNA) where: Base-Base interactions energy: -259.515 where: short stacking energy: -109.012 Base-Backbone interact. energy: 0.131 local terms energy: -108.704487 where: bonds (distance) C4'-P energy: -14.915 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -30.637 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: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -461.070114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.070114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.073203 (E_RNA) where: Base-Base interactions energy: -304.111 where: short stacking energy: -142.805 Base-Backbone interact. energy: -0.515 local terms energy: -156.446588 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -43.197 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: 8 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -462.485495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.485495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.932212 (E_RNA) where: Base-Base interactions energy: -313.065 where: short stacking energy: -151.652 Base-Backbone interact. energy: -0.577 local terms energy: -149.289735 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -45.943 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: 3, replica: 9 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -456.326132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.326132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.401324 (E_RNA) where: Base-Base interactions energy: -313.676 where: short stacking energy: -135.847 Base-Backbone interact. energy: -0.993 local terms energy: -141.732409 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -38.190 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -447.060330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.060330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.098680 (E_RNA) where: Base-Base interactions energy: -306.060 where: short stacking energy: -124.975 Base-Backbone interact. energy: -0.360 local terms energy: -140.679034 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -40.012 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -427.699319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.699319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.060597 (E_RNA) where: Base-Base interactions energy: -291.480 where: short stacking energy: -123.342 Base-Backbone interact. energy: -0.583 local terms energy: -135.997316 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -37.050 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: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -442.355730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.355730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.579343 (E_RNA) where: Base-Base interactions energy: -302.364 where: short stacking energy: -137.502 Base-Backbone interact. energy: -0.325 local terms energy: -139.889945 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -41.134 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: 7, replica: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -374.444414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.444414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.585846 (E_RNA) where: Base-Base interactions energy: -248.976 where: short stacking energy: -114.169 Base-Backbone interact. energy: -0.578 local terms energy: -125.031870 where: bonds (distance) C4'-P energy: -13.738 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -35.030 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -367.847299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.847299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.892211 (E_RNA) where: Base-Base interactions energy: -246.846 where: short stacking energy: -114.077 Base-Backbone interact. energy: -0.657 local terms energy: -120.388462 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -19.454 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -30.305 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -359.044340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.044340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.397420 (E_RNA) where: Base-Base interactions energy: -247.910 where: short stacking energy: -115.181 Base-Backbone interact. energy: -0.124 local terms energy: -111.363156 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -34.488 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: 5 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -367.414067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.414067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.489357 (E_RNA) where: Base-Base interactions energy: -242.772 where: short stacking energy: -117.298 Base-Backbone interact. energy: -0.152 local terms energy: -124.565679 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -32.171 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: 1, replica: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -469.312558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.312558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.458713 (E_RNA) where: Base-Base interactions energy: -318.022 where: short stacking energy: -145.251 Base-Backbone interact. energy: -0.008 local terms energy: -153.428711 where: bonds (distance) C4'-P energy: -31.293 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -42.582 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: 2, replica: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -472.821696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.821696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.942310 (E_RNA) where: Base-Base interactions energy: -337.157 where: short stacking energy: -145.517 Base-Backbone interact. energy: -0.534 local terms energy: -135.250760 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -41.032 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: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -441.117183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.117183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.241242 (E_RNA) where: Base-Base interactions energy: -298.576 where: short stacking energy: -134.848 Base-Backbone interact. energy: -0.409 local terms energy: -142.255579 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -43.422 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: 6 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -443.554741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.554741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.604729 (E_RNA) where: Base-Base interactions energy: -297.836 where: short stacking energy: -131.513 Base-Backbone interact. energy: -0.100 local terms energy: -145.669055 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -42.128 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: 315 Temperature: 1.100000 Total energy: -439.971267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.971267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.083305 (E_RNA) where: Base-Base interactions energy: -296.064 where: short stacking energy: -128.544 Base-Backbone interact. energy: 0.111 local terms energy: -144.130421 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -39.444 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: 6, replica: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -428.141184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.141184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.540752 (E_RNA) where: Base-Base interactions energy: -287.942 where: short stacking energy: -137.876 Base-Backbone interact. energy: -0.602 local terms energy: -139.996923 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -44.085 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: 7, replica: 3 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -361.518567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.518567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.085911 (E_RNA) where: Base-Base interactions energy: -247.212 where: short stacking energy: -113.111 Base-Backbone interact. energy: -0.908 local terms energy: -113.965830 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -29.820 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -373.969235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.969235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.015920 (E_RNA) where: Base-Base interactions energy: -254.198 where: short stacking energy: -112.339 Base-Backbone interact. energy: -0.795 local terms energy: -119.023408 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -28.612 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -366.322032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.322032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.702575 (E_RNA) where: Base-Base interactions energy: -242.216 where: short stacking energy: -116.356 Base-Backbone interact. energy: -0.098 local terms energy: -124.388175 where: bonds (distance) C4'-P energy: -32.181 bonds (distance) P-C4' energy: -10.745 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -34.078 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -355.354517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.354517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.994306 (E_RNA) where: Base-Base interactions energy: -257.938 where: short stacking energy: -104.356 Base-Backbone interact. energy: -0.341 local terms energy: -97.715138 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -12.392 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -27.587 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: 1, replica: 9 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -487.171557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.171557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.300078 (E_RNA) where: Base-Base interactions energy: -334.507 where: short stacking energy: -146.760 Base-Backbone interact. energy: -0.029 local terms energy: -152.763798 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -41.750 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: 1 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -458.792700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.792700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.281062 (E_RNA) where: Base-Base interactions energy: -309.786 where: short stacking energy: -151.491 Base-Backbone interact. energy: -0.670 local terms energy: -149.825377 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -45.058 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -454.941978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.941978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.976213 (E_RNA) where: Base-Base interactions energy: -301.589 where: short stacking energy: -144.221 Base-Backbone interact. energy: 0.350 local terms energy: -153.737453 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -45.087 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: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -451.257790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.257790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.784775 (E_RNA) where: Base-Base interactions energy: -318.137 where: short stacking energy: -139.288 Base-Backbone interact. energy: 1.569 local terms energy: -136.216828 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -42.129 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -415.298619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.298619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.063644 (E_RNA) where: Base-Base interactions energy: -284.991 where: short stacking energy: -119.189 Base-Backbone interact. energy: 0.130 local terms energy: -132.202943 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -35.645 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: 6, replica: 7 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -432.977188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.977188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.840482 (E_RNA) where: Base-Base interactions energy: -291.200 where: short stacking energy: -130.256 Base-Backbone interact. energy: -0.239 local terms energy: -142.401113 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -39.895 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: 7, replica: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -386.085082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.085082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.184567 (E_RNA) where: Base-Base interactions energy: -267.711 where: short stacking energy: -118.973 Base-Backbone interact. energy: -0.216 local terms energy: -118.258071 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -35.570 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -370.211019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.211019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.364702 (E_RNA) where: Base-Base interactions energy: -247.096 where: short stacking energy: -105.369 Base-Backbone interact. energy: -0.382 local terms energy: -122.887102 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -27.502 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: 4 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -385.424560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.424560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.191135 (E_RNA) where: Base-Base interactions energy: -271.628 where: short stacking energy: -115.624 Base-Backbone interact. energy: -0.211 local terms energy: -116.351984 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -34.994 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -359.880671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.880671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.628435 (E_RNA) where: Base-Base interactions energy: -250.627 where: short stacking energy: -107.923 Base-Backbone interact. energy: -0.199 local terms energy: -109.802248 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -19.825 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -33.349 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: 1, replica: 9 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -473.843736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.843736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.993035 (E_RNA) where: Base-Base interactions energy: -324.793 where: short stacking energy: -143.289 Base-Backbone interact. energy: 1.217 local terms energy: -150.417482 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -41.849 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: 317 Temperature: 0.950000 Total energy: -464.977602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.977602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.217502 (E_RNA) where: Base-Base interactions energy: -310.282 where: short stacking energy: -148.188 Base-Backbone interact. energy: -0.012 local terms energy: -154.924018 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -45.554 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: 1 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -463.976996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.976996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.286620 (E_RNA) where: Base-Base interactions energy: -312.002 where: short stacking energy: -139.260 Base-Backbone interact. energy: -0.104 local terms energy: -153.180709 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -45.146 Dist. restrs. and SS energy: 1.310 (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: 8 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -461.455437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.455437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.719990 (E_RNA) where: Base-Base interactions energy: -319.843 where: short stacking energy: -137.212 Base-Backbone interact. energy: -0.936 local terms energy: -140.940551 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -39.073 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -438.668987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.668987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.902235 (E_RNA) where: Base-Base interactions energy: -300.202 where: short stacking energy: -143.598 Base-Backbone interact. energy: 0.103 local terms energy: -138.803291 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -44.673 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: 317 Temperature: 1.150000 Total energy: -431.086532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.086532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.099870 (E_RNA) where: Base-Base interactions energy: -300.409 where: short stacking energy: -133.971 Base-Backbone interact. energy: -1.105 local terms energy: -129.585854 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -40.241 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -374.989191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.989191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.062849 (E_RNA) where: Base-Base interactions energy: -258.696 where: short stacking energy: -119.430 Base-Backbone interact. energy: -0.762 local terms energy: -115.605666 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -33.615 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: 8, replica: 4 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -381.382542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.382542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.430229 (E_RNA) where: Base-Base interactions energy: -259.000 where: short stacking energy: -104.040 Base-Backbone interact. energy: -0.414 local terms energy: -124.015900 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -31.114 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: 9, replica: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -365.055302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.055302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.288132 (E_RNA) where: Base-Base interactions energy: -246.107 where: short stacking energy: -113.933 Base-Backbone interact. energy: -0.390 local terms energy: -118.791399 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -30.036 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: 5 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -334.360863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.360863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.008343 (E_RNA) where: Base-Base interactions energy: -225.880 where: short stacking energy: -92.632 Base-Backbone interact. energy: 0.297 local terms energy: -109.425330 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -18.337 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -23.319 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: 1, replica: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -471.474847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.474847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.732502 (E_RNA) where: Base-Base interactions energy: -331.252 where: short stacking energy: -133.741 Base-Backbone interact. energy: -0.236 local terms energy: -140.244496 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -40.114 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -469.075526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.075526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.113199 (E_RNA) where: Base-Base interactions energy: -316.775 where: short stacking energy: -152.057 Base-Backbone interact. energy: -0.612 local terms energy: -151.726751 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -44.898 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: 318 Temperature: 1.000000 Total energy: -460.772195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.772195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.910562 (E_RNA) where: Base-Base interactions energy: -319.891 where: short stacking energy: -135.691 Base-Backbone interact. energy: 0.026 local terms energy: -142.046087 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -38.825 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -452.569521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.569521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.730272 (E_RNA) where: Base-Base interactions energy: -315.626 where: short stacking energy: -124.961 Base-Backbone interact. energy: -0.377 local terms energy: -136.727000 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -34.791 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -447.636514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.636514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.939692 (E_RNA) where: Base-Base interactions energy: -321.517 where: short stacking energy: -138.946 Base-Backbone interact. energy: -0.221 local terms energy: -126.201715 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -23.502 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -41.021 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: 7 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -429.126675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.126675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.194369 (E_RNA) where: Base-Base interactions energy: -295.834 where: short stacking energy: -129.375 Base-Backbone interact. energy: -0.088 local terms energy: -133.272363 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -39.745 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: 10 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -379.229707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.229707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.044973 (E_RNA) where: Base-Base interactions energy: -245.769 where: short stacking energy: -121.163 Base-Backbone interact. energy: -0.515 local terms energy: -135.760451 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -34.949 Dist. restrs. and SS energy: 2.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -358.450683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.450683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.012734 (E_RNA) where: Base-Base interactions energy: -243.439 where: short stacking energy: -117.027 Base-Backbone interact. energy: -0.340 local terms energy: -115.234279 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -22.374 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -35.338 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: 9, replica: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -372.687255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.687255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.068276 (E_RNA) where: Base-Base interactions energy: -241.043 where: short stacking energy: -107.540 Base-Backbone interact. energy: -0.510 local terms energy: -132.515223 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -36.786 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: 10, replica: 5 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -348.581313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.581313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.160959 (E_RNA) where: Base-Base interactions energy: -231.820 where: short stacking energy: -103.159 Base-Backbone interact. energy: -0.436 local terms energy: -117.904898 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -21.538 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -32.670 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -474.439944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.439944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.543480 (E_RNA) where: Base-Base interactions energy: -323.477 where: short stacking energy: -140.916 Base-Backbone interact. energy: -0.967 local terms energy: -150.100350 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -40.931 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -463.591583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.591583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.918320 (E_RNA) where: Base-Base interactions energy: -316.025 where: short stacking energy: -158.980 Base-Backbone interact. energy: -0.000 local terms energy: -147.892854 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -45.880 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: 8 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -450.600210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.600210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.629648 (E_RNA) where: Base-Base interactions energy: -305.912 where: short stacking energy: -135.649 Base-Backbone interact. energy: -0.107 local terms energy: -144.610997 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -39.272 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -457.189979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.189979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.449485 (E_RNA) where: Base-Base interactions energy: -314.607 where: short stacking energy: -130.971 Base-Backbone interact. energy: 0.159 local terms energy: -143.001762 where: bonds (distance) C4'-P energy: -30.058 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -40.186 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: 2 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -440.943583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.943583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.205821 (E_RNA) where: Base-Base interactions energy: -315.260 where: short stacking energy: -137.859 Base-Backbone interact. energy: -0.089 local terms energy: -125.856150 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -16.976 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -37.143 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: 7 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -419.592884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.592884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.773772 (E_RNA) where: Base-Base interactions energy: -282.893 where: short stacking energy: -125.196 Base-Backbone interact. energy: -0.018 local terms energy: -136.863041 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -43.597 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -372.220703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.220703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.602407 (E_RNA) where: Base-Base interactions energy: -254.533 where: short stacking energy: -113.030 Base-Backbone interact. energy: -1.520 local terms energy: -116.549133 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -30.453 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: 3 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -370.453326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.453326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.684288 (E_RNA) where: Base-Base interactions energy: -241.703 where: short stacking energy: -116.751 Base-Backbone interact. energy: -0.062 local terms energy: -129.919424 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -39.537 Dist. restrs. and SS energy: 1.231 (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: 4 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -351.351235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.351235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.708506 (E_RNA) where: Base-Base interactions energy: -240.797 where: short stacking energy: -100.742 Base-Backbone interact. energy: -0.208 local terms energy: -110.703123 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -14.438 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -31.112 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: 5 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -349.411756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.411756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.697442 (E_RNA) where: Base-Base interactions energy: -232.195 where: short stacking energy: -116.394 Base-Backbone interact. energy: -0.177 local terms energy: -117.325807 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -17.763 flat angles C4'-P-C4' energy: -21.991 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -31.387 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -487.170976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.170976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.287691 (E_RNA) where: Base-Base interactions energy: -325.038 where: short stacking energy: -155.831 Base-Backbone interact. energy: 0.452 local terms energy: -162.702249 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -48.043 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: 9 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -467.862249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.862249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.912051 (E_RNA) where: Base-Base interactions energy: -329.158 where: short stacking energy: -140.283 Base-Backbone interact. energy: -0.136 local terms energy: -138.617231 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -37.991 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -445.338688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.338688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.511213 (E_RNA) where: Base-Base interactions energy: -311.016 where: short stacking energy: -139.458 Base-Backbone interact. energy: -0.098 local terms energy: -134.397973 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -37.717 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: 8 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -435.040992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.040992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.956953 (E_RNA) where: Base-Base interactions energy: -294.191 where: short stacking energy: -122.606 Base-Backbone interact. energy: -1.233 local terms energy: -140.533745 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -37.011 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -432.462940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.462940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.501166 (E_RNA) where: Base-Base interactions energy: -299.846 where: short stacking energy: -143.126 Base-Backbone interact. energy: -0.272 local terms energy: -132.383113 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -44.300 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: 320 Temperature: 1.150000 Total energy: -414.641627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.641627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.829972 (E_RNA) where: Base-Base interactions energy: -285.115 where: short stacking energy: -142.020 Base-Backbone interact. energy: -0.165 local terms energy: -129.549832 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -37.801 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -393.293584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.293584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.674706 (E_RNA) where: Base-Base interactions energy: -275.227 where: short stacking energy: -116.493 Base-Backbone interact. energy: 0.723 local terms energy: -121.170800 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -8.789 tors. eta vs tors. theta energy: -38.511 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -373.740336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.740336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.937573 (E_RNA) where: Base-Base interactions energy: -246.612 where: short stacking energy: -106.028 Base-Backbone interact. energy: -0.049 local terms energy: -127.276750 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -21.806 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -30.635 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: 9, replica: 5 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -354.118612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.118612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.386860 (E_RNA) where: Base-Base interactions energy: -235.786 where: short stacking energy: -116.714 Base-Backbone interact. energy: -0.105 local terms energy: -118.496479 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -15.513 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -37.090 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: 4 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -377.506064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.506064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.645081 (E_RNA) where: Base-Base interactions energy: -263.547 where: short stacking energy: -123.374 Base-Backbone interact. energy: -0.015 local terms energy: -116.083751 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -32.501 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -461.075161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.075161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.161968 (E_RNA) where: Base-Base interactions energy: -320.979 where: short stacking energy: -140.958 Base-Backbone interact. energy: -0.014 local terms energy: -142.168162 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -43.438 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -463.311344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.311344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.390261 (E_RNA) where: Base-Base interactions energy: -333.907 where: short stacking energy: -146.261 Base-Backbone interact. energy: -0.274 local terms energy: -129.209619 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -39.375 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -448.563139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.563139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.869676 (E_RNA) where: Base-Base interactions energy: -304.822 where: short stacking energy: -130.300 Base-Backbone interact. energy: -0.008 local terms energy: -144.039061 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -37.055 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -437.958395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.958395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.671700 (E_RNA) where: Base-Base interactions energy: -301.651 where: short stacking energy: -138.495 Base-Backbone interact. energy: -0.015 local terms energy: -138.005110 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -41.613 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: 5, replica: 2 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -403.621845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.621845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.205130 (E_RNA) where: Base-Base interactions energy: -270.539 where: short stacking energy: -122.750 Base-Backbone interact. energy: -0.773 local terms energy: -132.893098 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -34.516 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: 6, replica: 10 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -398.491031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.491031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.646536 (E_RNA) where: Base-Base interactions energy: -277.172 where: short stacking energy: -118.042 Base-Backbone interact. energy: 0.176 local terms energy: -121.650701 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -29.161 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: 7 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -425.050126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.050126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.430045 (E_RNA) where: Base-Base interactions energy: -285.230 where: short stacking energy: -137.577 Base-Backbone interact. energy: -0.066 local terms energy: -140.133835 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -46.630 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: 8, replica: 3 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -367.495742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.495742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.880862 (E_RNA) where: Base-Base interactions energy: -257.231 where: short stacking energy: -111.978 Base-Backbone interact. energy: -0.486 local terms energy: -112.163803 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -29.144 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -357.913203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.913203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.036093 (E_RNA) where: Base-Base interactions energy: -236.002 where: short stacking energy: -114.028 Base-Backbone interact. energy: -0.045 local terms energy: -121.988451 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -33.186 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: 4 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -362.100999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.100999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.877912 (E_RNA) where: Base-Base interactions energy: -245.934 where: short stacking energy: -111.915 Base-Backbone interact. energy: -0.415 local terms energy: -117.529459 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -30.848 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -471.585866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.585866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.643567 (E_RNA) where: Base-Base interactions energy: -334.218 where: short stacking energy: -133.853 Base-Backbone interact. energy: 1.995 local terms energy: -139.420945 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -36.921 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -465.260121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.260121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.242251 (E_RNA) where: Base-Base interactions energy: -314.179 where: short stacking energy: -146.303 Base-Backbone interact. energy: -0.002 local terms energy: -153.061169 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -47.257 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -450.973470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.973470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.021302 (E_RNA) where: Base-Base interactions energy: -313.118 where: short stacking energy: -133.061 Base-Backbone interact. energy: -0.616 local terms energy: -137.286407 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -36.772 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -454.741737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.741737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.047063 (E_RNA) where: Base-Base interactions energy: -304.786 where: short stacking energy: -149.969 Base-Backbone interact. energy: -0.896 local terms energy: -149.364191 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -46.493 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: 2 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -434.045202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.045202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.344715 (E_RNA) where: Base-Base interactions energy: -289.705 where: short stacking energy: -140.005 Base-Backbone interact. energy: -0.001 local terms energy: -144.638300 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -45.077 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: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -392.548878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.548878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.769839 (E_RNA) where: Base-Base interactions energy: -260.810 where: short stacking energy: -112.115 Base-Backbone interact. energy: -1.198 local terms energy: -130.761616 where: bonds (distance) C4'-P energy: -30.418 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -30.194 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: 322 Temperature: 1.200000 Total energy: -416.435068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.435068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.892681 (E_RNA) where: Base-Base interactions energy: -292.162 where: short stacking energy: -126.426 Base-Backbone interact. energy: -0.312 local terms energy: -124.418671 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -32.874 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: 8, replica: 3 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -365.007585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.007585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.019775 (E_RNA) where: Base-Base interactions energy: -248.831 where: short stacking energy: -111.764 Base-Backbone interact. energy: 1.750 local terms energy: -119.939252 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -30.744 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -356.415728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.415728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.151141 (E_RNA) where: Base-Base interactions energy: -240.563 where: short stacking energy: -115.061 Base-Backbone interact. energy: -0.156 local terms energy: -116.432099 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -32.250 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -336.907321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.907321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.280774 (E_RNA) where: Base-Base interactions energy: -224.003 where: short stacking energy: -97.432 Base-Backbone interact. energy: -0.499 local terms energy: -112.778809 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -23.132 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: 9 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -478.961621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.961621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.249239 (E_RNA) where: Base-Base interactions energy: -329.235 where: short stacking energy: -139.283 Base-Backbone interact. energy: -0.317 local terms energy: -149.697867 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -42.578 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -463.695247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.695247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.085315 (E_RNA) where: Base-Base interactions energy: -312.849 where: short stacking energy: -134.893 Base-Backbone interact. energy: -0.020 local terms energy: -151.216203 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -42.393 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: 6 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -450.053362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.053362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.411890 (E_RNA) where: Base-Base interactions energy: -306.486 where: short stacking energy: -138.488 Base-Backbone interact. energy: -0.063 local terms energy: -144.862721 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -44.974 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -451.265273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.265273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.699236 (E_RNA) where: Base-Base interactions energy: -305.578 where: short stacking energy: -128.022 Base-Backbone interact. energy: -0.410 local terms energy: -145.712041 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -43.162 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -417.161975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.161975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.645153 (E_RNA) where: Base-Base interactions energy: -283.865 where: short stacking energy: -127.438 Base-Backbone interact. energy: -2.100 local terms energy: -132.680058 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -36.662 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -431.800195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.800195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.127564 (E_RNA) where: Base-Base interactions energy: -283.944 where: short stacking energy: -134.118 Base-Backbone interact. energy: -0.314 local terms energy: -147.870317 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -42.055 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: 323 Temperature: 1.200000 Total energy: -390.926325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.926325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.968153 (E_RNA) where: Base-Base interactions energy: -269.851 where: short stacking energy: -107.689 Base-Backbone interact. energy: -1.295 local terms energy: -119.822916 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -29.204 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -362.173827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.173827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.009128 (E_RNA) where: Base-Base interactions energy: -245.540 where: short stacking energy: -121.924 Base-Backbone interact. energy: -0.111 local terms energy: -117.358679 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -15.505 flat angles C4'-P-C4' energy: -22.901 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -36.356 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -352.311773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.311773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.174312 (E_RNA) where: Base-Base interactions energy: -228.183 where: short stacking energy: -105.478 Base-Backbone interact. energy: -0.301 local terms energy: -124.689910 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -28.983 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: 10, replica: 5 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -353.035323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.035323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.258346 (E_RNA) where: Base-Base interactions energy: -240.267 where: short stacking energy: -110.741 Base-Backbone interact. energy: -0.708 local terms energy: -115.282747 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -27.247 Dist. restrs. and SS energy: 3.223 (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: 1 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -466.842757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.842757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.301295 (E_RNA) where: Base-Base interactions energy: -316.603 where: short stacking energy: -141.153 Base-Backbone interact. energy: -0.700 local terms energy: -149.998386 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -40.591 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: 2, replica: 9 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -472.101022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.101022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.332438 (E_RNA) where: Base-Base interactions energy: -336.082 where: short stacking energy: -146.991 Base-Backbone interact. energy: -0.652 local terms energy: -135.597982 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -40.094 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: 6 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -449.445194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.445194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.533492 (E_RNA) where: Base-Base interactions energy: -308.390 where: short stacking energy: -141.897 Base-Backbone interact. energy: -0.199 local terms energy: -142.944474 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -39.035 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -448.814756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.814756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.026948 (E_RNA) where: Base-Base interactions energy: -297.227 where: short stacking energy: -137.600 Base-Backbone interact. energy: -0.724 local terms energy: -151.075479 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -41.837 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -428.637450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.637450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.913828 (E_RNA) where: Base-Base interactions energy: -290.766 where: short stacking energy: -130.309 Base-Backbone interact. energy: -0.775 local terms energy: -137.372425 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -39.764 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: 324 Temperature: 1.150000 Total energy: -426.473513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.473513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.729155 (E_RNA) where: Base-Base interactions energy: -295.671 where: short stacking energy: -112.034 Base-Backbone interact. energy: -0.247 local terms energy: -130.810478 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -15.597 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -36.850 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: 7, replica: 3 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -388.987421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.987421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.278313 (E_RNA) where: Base-Base interactions energy: -271.126 where: short stacking energy: -114.895 Base-Backbone interact. energy: 0.490 local terms energy: -118.642745 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -10.907 tors. eta vs tors. theta energy: -35.597 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: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -362.213443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.213443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.687395 (E_RNA) where: Base-Base interactions energy: -245.440 where: short stacking energy: -116.517 Base-Backbone interact. energy: -0.089 local terms energy: -117.158376 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -33.999 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: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -375.709865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.709865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.029258 (E_RNA) where: Base-Base interactions energy: -254.846 where: short stacking energy: -123.673 Base-Backbone interact. energy: -0.027 local terms energy: -122.155394 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -36.726 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: 10, replica: 5 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -325.503839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.503839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.961171 (E_RNA) where: Base-Base interactions energy: -211.061 where: short stacking energy: -98.136 Base-Backbone interact. energy: -0.746 local terms energy: -114.154053 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -30.445 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: 1 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -469.326588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.326588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.509757 (E_RNA) where: Base-Base interactions energy: -319.460 where: short stacking energy: -140.951 Base-Backbone interact. energy: -0.064 local terms energy: -149.985731 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -42.296 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: 6 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -455.476426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.476426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.385406 (E_RNA) where: Base-Base interactions energy: -300.786 where: short stacking energy: -140.012 Base-Backbone interact. energy: 0.126 local terms energy: -155.725550 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -45.937 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: 3, replica: 9 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -463.188364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.188364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.549972 (E_RNA) where: Base-Base interactions energy: -316.881 where: short stacking energy: -145.607 Base-Backbone interact. energy: 1.457 local terms energy: -148.125669 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -40.825 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: 4, replica: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -428.089279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.089279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.327826 (E_RNA) where: Base-Base interactions energy: -291.083 where: short stacking energy: -126.315 Base-Backbone interact. energy: -0.756 local terms energy: -136.488556 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -40.062 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: 5, replica: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -427.957270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.957270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.115987 (E_RNA) where: Base-Base interactions energy: -289.113 where: short stacking energy: -135.656 Base-Backbone interact. energy: -1.091 local terms energy: -137.911325 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -40.602 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -382.502943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.502943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.651931 (E_RNA) where: Base-Base interactions energy: -255.063 where: short stacking energy: -125.490 Base-Backbone interact. energy: 0.164 local terms energy: -127.752861 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -36.349 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -413.388905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.388905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.568947 (E_RNA) where: Base-Base interactions energy: -286.105 where: short stacking energy: -118.170 Base-Backbone interact. energy: -0.116 local terms energy: -127.347573 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -38.666 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: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -398.924079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.924079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.123701 (E_RNA) where: Base-Base interactions energy: -267.786 where: short stacking energy: -134.112 Base-Backbone interact. energy: -0.086 local terms energy: -131.252629 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -43.572 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: 10 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -363.799139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.799139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.151392 (E_RNA) where: Base-Base interactions energy: -244.598 where: short stacking energy: -116.372 Base-Backbone interact. energy: -0.206 local terms energy: -119.347491 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -33.911 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: 5 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -338.730234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.730234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.634158 (E_RNA) where: Base-Base interactions energy: -226.953 where: short stacking energy: -101.974 Base-Backbone interact. energy: -1.075 local terms energy: -113.606444 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -26.129 Dist. restrs. and SS energy: 2.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -466.398816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.398816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.698221 (E_RNA) where: Base-Base interactions energy: -311.431 where: short stacking energy: -144.470 Base-Backbone interact. energy: -0.393 local terms energy: -154.874621 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -42.410 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -454.420861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.420861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.630415 (E_RNA) where: Base-Base interactions energy: -307.864 where: short stacking energy: -126.944 Base-Backbone interact. energy: -0.618 local terms energy: -146.148714 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -41.848 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: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -469.359054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.359054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.461097 (E_RNA) where: Base-Base interactions energy: -315.714 where: short stacking energy: -133.750 Base-Backbone interact. energy: -0.484 local terms energy: -153.263379 where: bonds (distance) C4'-P energy: -30.182 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -42.736 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: 326 Temperature: 1.050000 Total energy: -450.223869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.223869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.664175 (E_RNA) where: Base-Base interactions energy: -303.824 where: short stacking energy: -134.594 Base-Backbone interact. energy: -0.344 local terms energy: -146.496210 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -38.632 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: 5, replica: 3 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -397.924426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.924426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.073969 (E_RNA) where: Base-Base interactions energy: -263.280 where: short stacking energy: -114.868 Base-Backbone interact. energy: -0.895 local terms energy: -133.898886 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -32.345 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -423.227577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.227577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.969437 (E_RNA) where: Base-Base interactions energy: -291.241 where: short stacking energy: -146.132 Base-Backbone interact. energy: -0.200 local terms energy: -133.528733 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -41.863 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -402.270828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.270828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.421865 (E_RNA) where: Base-Base interactions energy: -280.772 where: short stacking energy: -130.069 Base-Backbone interact. energy: -0.470 local terms energy: -121.179869 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -37.231 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: 2 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -379.806099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.806099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.853526 (E_RNA) where: Base-Base interactions energy: -264.930 where: short stacking energy: -115.659 Base-Backbone interact. energy: -0.398 local terms energy: -114.525486 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -17.826 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -31.561 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -347.155960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.155960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.376913 (E_RNA) where: Base-Base interactions energy: -237.463 where: short stacking energy: -106.971 Base-Backbone interact. energy: -0.177 local terms energy: -109.736724 where: bonds (distance) C4'-P energy: -12.165 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -28.628 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: 10, replica: 10 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -343.925003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.925003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.741277 (E_RNA) where: Base-Base interactions energy: -232.181 where: short stacking energy: -110.018 Base-Backbone interact. energy: -0.196 local terms energy: -113.364242 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -15.609 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -31.707 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -467.364180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.364180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.591161 (E_RNA) where: Base-Base interactions energy: -318.573 where: short stacking energy: -148.696 Base-Backbone interact. energy: -0.913 local terms energy: -150.105065 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -44.346 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -459.023603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.023603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.057146 (E_RNA) where: Base-Base interactions energy: -318.658 where: short stacking energy: -136.406 Base-Backbone interact. energy: 0.037 local terms energy: -140.436816 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -39.325 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -460.939564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.939564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.492690 (E_RNA) where: Base-Base interactions energy: -318.038 where: short stacking energy: -144.144 Base-Backbone interact. energy: -0.106 local terms energy: -143.348608 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -44.417 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: 4, replica: 9 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -452.709508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.709508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.105993 (E_RNA) where: Base-Base interactions energy: -308.986 where: short stacking energy: -141.701 Base-Backbone interact. energy: -0.002 local terms energy: -144.118231 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -44.330 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: 3 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -387.411888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.411888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.747836 (E_RNA) where: Base-Base interactions energy: -252.037 where: short stacking energy: -116.366 Base-Backbone interact. energy: -1.910 local terms energy: -133.801175 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -22.011 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -39.424 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: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -409.938526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.938526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.422660 (E_RNA) where: Base-Base interactions energy: -264.361 where: short stacking energy: -131.909 Base-Backbone interact. energy: 0.022 local terms energy: -146.083041 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -32.670 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -38.931 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: 7, replica: 8 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -419.493707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.493707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.015140 (E_RNA) where: Base-Base interactions energy: -288.874 where: short stacking energy: -127.235 Base-Backbone interact. energy: -0.366 local terms energy: -130.774690 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -37.366 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: 2 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -369.139265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.139265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.396327 (E_RNA) where: Base-Base interactions energy: -246.534 where: short stacking energy: -114.130 Base-Backbone interact. energy: -0.604 local terms energy: -122.258122 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -34.675 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: 327 Temperature: 1.300000 Total energy: -366.263209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.263209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.882200 (E_RNA) where: Base-Base interactions energy: -247.019 where: short stacking energy: -116.793 Base-Backbone interact. energy: -0.122 local terms energy: -119.740911 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -35.919 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: 10 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -355.520256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.520256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.916123 (E_RNA) where: Base-Base interactions energy: -227.503 where: short stacking energy: -113.054 Base-Backbone interact. energy: -0.369 local terms energy: -128.044155 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -35.060 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: 1, replica: 1 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -467.862089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.862089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.994065 (E_RNA) where: Base-Base interactions energy: -316.321 where: short stacking energy: -153.443 Base-Backbone interact. energy: -0.078 local terms energy: -151.594828 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -46.323 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: 6 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -461.504729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.504729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.723132 (E_RNA) where: Base-Base interactions energy: -314.475 where: short stacking energy: -144.326 Base-Backbone interact. energy: -0.291 local terms energy: -146.957042 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -44.931 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: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -452.098164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.098164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.859678 (E_RNA) where: Base-Base interactions energy: -314.983 where: short stacking energy: -142.513 Base-Backbone interact. energy: -0.095 local terms energy: -137.781779 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -40.882 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -447.088347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.088347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.304552 (E_RNA) where: Base-Base interactions energy: -300.723 where: short stacking energy: -146.745 Base-Backbone interact. energy: -0.495 local terms energy: -146.086465 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -46.303 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -443.952722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.952722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.227975 (E_RNA) where: Base-Base interactions energy: -291.923 where: short stacking energy: -139.106 Base-Backbone interact. energy: -0.011 local terms energy: -152.293887 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -43.806 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: 6, replica: 3 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -417.901284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.901284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.198346 (E_RNA) where: Base-Base interactions energy: -290.581 where: short stacking energy: -130.200 Base-Backbone interact. energy: -0.729 local terms energy: -126.888903 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -36.711 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: 7, replica: 2 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -381.061007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.061007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.474047 (E_RNA) where: Base-Base interactions energy: -248.422 where: short stacking energy: -103.780 Base-Backbone interact. energy: -0.279 local terms energy: -132.772594 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -36.268 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -388.038142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.038142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.867317 (E_RNA) where: Base-Base interactions energy: -266.430 where: short stacking energy: -115.721 Base-Backbone interact. energy: -0.424 local terms energy: -122.013661 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -38.200 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -356.582316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.582316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.832859 (E_RNA) where: Base-Base interactions energy: -253.140 where: short stacking energy: -108.125 Base-Backbone interact. energy: -0.131 local terms energy: -103.562357 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -21.818 flat angles P-C4'-P energy: -6.048 tors. eta vs tors. theta energy: -33.161 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -349.484661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.484661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.269886 (E_RNA) where: Base-Base interactions energy: -224.135 where: short stacking energy: -106.253 Base-Backbone interact. energy: -0.404 local terms energy: -125.730988 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -36.005 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: 1, replica: 1 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -474.749070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.749070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.866971 (E_RNA) where: Base-Base interactions energy: -309.606 where: short stacking energy: -152.196 Base-Backbone interact. energy: -0.632 local terms energy: -164.629420 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -33.424 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -48.224 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: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -458.963231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.963231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.083661 (E_RNA) where: Base-Base interactions energy: -310.881 where: short stacking energy: -147.482 Base-Backbone interact. energy: -1.224 local terms energy: -146.978523 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -42.958 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: 7 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -457.501492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.501492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.611264 (E_RNA) where: Base-Base interactions energy: -309.878 where: short stacking energy: -146.658 Base-Backbone interact. energy: -0.026 local terms energy: -147.706938 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -43.351 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -449.699929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.699929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.977110 (E_RNA) where: Base-Base interactions energy: -306.625 where: short stacking energy: -143.474 Base-Backbone interact. energy: -0.897 local terms energy: -142.454923 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -43.895 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -428.816531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.816531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.945839 (E_RNA) where: Base-Base interactions energy: -290.168 where: short stacking energy: -138.081 Base-Backbone interact. energy: -0.224 local terms energy: -138.553920 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -41.260 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: 2 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -393.857899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.857899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.058298 (E_RNA) where: Base-Base interactions energy: -263.015 where: short stacking energy: -128.083 Base-Backbone interact. energy: 0.412 local terms energy: -131.454751 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -22.813 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -37.281 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: 329 Temperature: 1.200000 Total energy: -380.393290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.393290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.989392 (E_RNA) where: Base-Base interactions energy: -261.162 where: short stacking energy: -120.408 Base-Backbone interact. energy: -0.063 local terms energy: -120.764660 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: -38.245 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -374.107291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.107291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.536082 (E_RNA) where: Base-Base interactions energy: -257.206 where: short stacking energy: -101.400 Base-Backbone interact. energy: -0.134 local terms energy: -117.195331 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -32.381 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: 9, replica: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -362.056114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.056114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.069722 (E_RNA) where: Base-Base interactions energy: -243.589 where: short stacking energy: -109.259 Base-Backbone interact. energy: -0.211 local terms energy: -120.270191 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -28.886 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: 10 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -363.144554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.144554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.987563 (E_RNA) where: Base-Base interactions energy: -250.211 where: short stacking energy: -112.556 Base-Backbone interact. energy: -0.665 local terms energy: -114.112117 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -29.115 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -465.055594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.055594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.115440 (E_RNA) where: Base-Base interactions energy: -316.600 where: short stacking energy: -162.020 Base-Backbone interact. energy: -0.234 local terms energy: -148.281530 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -45.597 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: 1 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -464.379877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.379877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.768424 (E_RNA) where: Base-Base interactions energy: -315.214 where: short stacking energy: -151.965 Base-Backbone interact. energy: -0.249 local terms energy: -149.304997 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -46.020 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: 330 Temperature: 1.000000 Total energy: -454.024046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.024046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.181419 (E_RNA) where: Base-Base interactions energy: -308.548 where: short stacking energy: -145.300 Base-Backbone interact. energy: -0.058 local terms energy: -145.575915 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -43.403 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -439.878110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.878110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.065600 (E_RNA) where: Base-Base interactions energy: -287.751 where: short stacking energy: -133.783 Base-Backbone interact. energy: -1.100 local terms energy: -151.215049 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -42.284 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: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -405.085453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.085453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.365282 (E_RNA) where: Base-Base interactions energy: -274.363 where: short stacking energy: -121.385 Base-Backbone interact. energy: -0.231 local terms energy: -130.771234 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -35.084 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: 6, replica: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -421.228899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.228899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.584188 (E_RNA) where: Base-Base interactions energy: -284.545 where: short stacking energy: -130.639 Base-Backbone interact. energy: -0.072 local terms energy: -136.967210 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -40.762 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: 7, replica: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -382.209401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.209401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.414754 (E_RNA) where: Base-Base interactions energy: -259.514 where: short stacking energy: -115.122 Base-Backbone interact. energy: -0.347 local terms energy: -122.553130 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -28.641 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: 3 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -410.111162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.111162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.392657 (E_RNA) where: Base-Base interactions energy: -282.753 where: short stacking energy: -130.709 Base-Backbone interact. energy: -0.069 local terms energy: -127.570664 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -39.110 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -370.224194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.224194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.893397 (E_RNA) where: Base-Base interactions energy: -253.785 where: short stacking energy: -113.181 Base-Backbone interact. energy: -0.256 local terms energy: -116.851983 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -30.929 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: 10, replica: 5 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -356.788777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.788777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.640458 (E_RNA) where: Base-Base interactions energy: -244.465 where: short stacking energy: -112.861 Base-Backbone interact. energy: -0.072 local terms energy: -113.103524 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -32.232 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: 1, replica: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -471.762660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.762660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.865896 (E_RNA) where: Base-Base interactions energy: -323.340 where: short stacking energy: -156.084 Base-Backbone interact. energy: -0.002 local terms energy: -148.523428 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -44.029 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: 1 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -469.411280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.411280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.715208 (E_RNA) where: Base-Base interactions energy: -311.844 where: short stacking energy: -146.054 Base-Backbone interact. energy: -0.506 local terms energy: -157.365425 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -43.472 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -449.187378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.187378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.498891 (E_RNA) where: Base-Base interactions energy: -301.800 where: short stacking energy: -142.293 Base-Backbone interact. energy: -0.240 local terms energy: -147.458909 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -42.858 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: 9 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -433.318611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.318611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.409195 (E_RNA) where: Base-Base interactions energy: -295.963 where: short stacking energy: -126.941 Base-Backbone interact. energy: -0.001 local terms energy: -137.445185 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -41.621 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: 5, replica: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -442.465639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.465639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.601487 (E_RNA) where: Base-Base interactions energy: -310.589 where: short stacking energy: -148.378 Base-Backbone interact. energy: -0.165 local terms energy: -131.847052 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -41.458 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -388.103480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.103480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.936207 (E_RNA) where: Base-Base interactions energy: -260.297 where: short stacking energy: -125.804 Base-Backbone interact. energy: -0.058 local terms energy: -130.581403 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -38.414 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: 7, replica: 4 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -401.112879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.112879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.281177 (E_RNA) where: Base-Base interactions energy: -285.739 where: short stacking energy: -128.580 Base-Backbone interact. energy: -0.528 local terms energy: -115.014400 where: bonds (distance) C4'-P energy: -12.274 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -32.751 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -407.107969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.107969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.738447 (E_RNA) where: Base-Base interactions energy: -289.874 where: short stacking energy: -125.256 Base-Backbone interact. energy: -0.039 local terms energy: -117.825643 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -21.139 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -40.908 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: 10 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -375.038880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.038880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.513369 (E_RNA) where: Base-Base interactions energy: -265.134 where: short stacking energy: -126.775 Base-Backbone interact. energy: 2.217 local terms energy: -112.596064 where: bonds (distance) C4'-P energy: -12.526 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -34.917 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -344.268557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.268557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.609934 (E_RNA) where: Base-Base interactions energy: -219.101 where: short stacking energy: -105.818 Base-Backbone interact. energy: -0.190 local terms energy: -125.319101 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -29.727 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -461.832578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.832578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.085567 (E_RNA) where: Base-Base interactions energy: -308.437 where: short stacking energy: -149.622 Base-Backbone interact. energy: -0.285 local terms energy: -153.363839 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -43.815 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -456.666143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.666143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.916059 (E_RNA) where: Base-Base interactions energy: -304.408 where: short stacking energy: -152.606 Base-Backbone interact. energy: -0.499 local terms energy: -152.009181 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -45.614 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: 7 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -440.924224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.924224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.635764 (E_RNA) where: Base-Base interactions energy: -306.807 where: short stacking energy: -129.241 Base-Backbone interact. energy: 0.750 local terms energy: -135.578847 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -34.356 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: 4, replica: 9 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -444.263998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.263998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.439902 (E_RNA) where: Base-Base interactions energy: -309.224 where: short stacking energy: -132.187 Base-Backbone interact. energy: 0.784 local terms energy: -135.999764 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -40.724 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -440.677206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.677206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.793426 (E_RNA) where: Base-Base interactions energy: -299.139 where: short stacking energy: -147.059 Base-Backbone interact. energy: -0.004 local terms energy: -141.650238 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -44.537 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: 8 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -400.907943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.907943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.960557 (E_RNA) where: Base-Base interactions energy: -268.642 where: short stacking energy: -123.126 Base-Backbone interact. energy: -0.182 local terms energy: -132.135931 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -38.406 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: 3 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -400.393963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.393963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.457503 (E_RNA) where: Base-Base interactions energy: -276.297 where: short stacking energy: -126.325 Base-Backbone interact. energy: -0.272 local terms energy: -125.889205 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -35.867 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: 8, replica: 4 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -373.611353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.611353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.987666 (E_RNA) where: Base-Base interactions energy: -256.137 where: short stacking energy: -115.921 Base-Backbone interact. energy: -0.089 local terms energy: -117.761572 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -18.792 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -34.989 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: 5 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -369.194378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.194378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.512847 (E_RNA) where: Base-Base interactions energy: -246.741 where: short stacking energy: -117.602 Base-Backbone interact. energy: -0.576 local terms energy: -122.196229 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -33.038 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: 10 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -378.740207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.740207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.192357 (E_RNA) where: Base-Base interactions energy: -260.621 where: short stacking energy: -125.544 Base-Backbone interact. energy: -0.036 local terms energy: -118.535388 where: bonds (distance) C4'-P energy: -12.300 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -40.432 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: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -460.817801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.817801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.066295 (E_RNA) where: Base-Base interactions energy: -313.744 where: short stacking energy: -156.058 Base-Backbone interact. energy: -0.606 local terms energy: -146.716709 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -47.830 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: 2, replica: 1 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -459.190059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.190059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.379153 (E_RNA) where: Base-Base interactions energy: -318.004 where: short stacking energy: -149.673 Base-Backbone interact. energy: -0.347 local terms energy: -141.028585 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -31.568 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -44.788 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: 3, replica: 7 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -439.328716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.328716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.438583 (E_RNA) where: Base-Base interactions energy: -300.248 where: short stacking energy: -127.585 Base-Backbone interact. energy: -2.190 local terms energy: -136.999745 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -33.997 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -440.110072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.110072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.187169 (E_RNA) where: Base-Base interactions energy: -299.970 where: short stacking energy: -132.367 Base-Backbone interact. energy: -0.267 local terms energy: -139.950427 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -42.127 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: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -437.552687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.552687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.671356 (E_RNA) where: Base-Base interactions energy: -301.150 where: short stacking energy: -149.610 Base-Backbone interact. energy: -0.243 local terms energy: -136.278395 where: bonds (distance) C4'-P energy: -14.179 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -45.445 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -395.828164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.828164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.486335 (E_RNA) where: Base-Base interactions energy: -264.576 where: short stacking energy: -111.260 Base-Backbone interact. energy: -0.251 local terms energy: -131.660245 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -34.990 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -406.966478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.966478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.105706 (E_RNA) where: Base-Base interactions energy: -279.030 where: short stacking energy: -125.953 Base-Backbone interact. energy: -0.218 local terms energy: -127.858240 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -40.096 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: 4 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -379.512153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.512153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.757011 (E_RNA) where: Base-Base interactions energy: -255.448 where: short stacking energy: -123.870 Base-Backbone interact. energy: -0.309 local terms energy: -123.999548 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -36.100 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: 9, replica: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -355.179357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.179357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.497782 (E_RNA) where: Base-Base interactions energy: -232.250 where: short stacking energy: -110.902 Base-Backbone interact. energy: -0.588 local terms energy: -122.660148 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -35.221 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: 10 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -363.671357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.671357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.814221 (E_RNA) where: Base-Base interactions energy: -257.230 where: short stacking energy: -112.113 Base-Backbone interact. energy: -0.246 local terms energy: -106.338618 where: bonds (distance) C4'-P energy: -8.652 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -33.622 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -466.511056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.511056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.648738 (E_RNA) where: Base-Base interactions energy: -317.486 where: short stacking energy: -153.213 Base-Backbone interact. energy: 1.391 local terms energy: -150.553870 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -46.280 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: 6 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -459.805777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.805777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.948795 (E_RNA) where: Base-Base interactions energy: -307.063 where: short stacking energy: -142.589 Base-Backbone interact. energy: -0.124 local terms energy: -152.761839 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -45.467 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -446.925171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.925171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.040850 (E_RNA) where: Base-Base interactions energy: -302.891 where: short stacking energy: -140.394 Base-Backbone interact. energy: -0.021 local terms energy: -145.128900 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -46.767 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: 4, replica: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -446.279468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.279468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.490986 (E_RNA) where: Base-Base interactions energy: -304.202 where: short stacking energy: -132.758 Base-Backbone interact. energy: -0.137 local terms energy: -142.152539 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -39.706 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -435.545536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.545536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.934213 (E_RNA) where: Base-Base interactions energy: -304.999 where: short stacking energy: -140.535 Base-Backbone interact. energy: -1.455 local terms energy: -129.480225 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -39.603 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: 3 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -432.557659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.557659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.634380 (E_RNA) where: Base-Base interactions energy: -310.780 where: short stacking energy: -125.949 Base-Backbone interact. energy: -0.404 local terms energy: -121.450954 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -34.732 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -410.696006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.696006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.186129 (E_RNA) where: Base-Base interactions energy: -289.302 where: short stacking energy: -124.848 Base-Backbone interact. energy: -0.051 local terms energy: -122.833045 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -34.806 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -359.652891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.652891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.754758 (E_RNA) where: Base-Base interactions energy: -222.282 where: short stacking energy: -103.422 Base-Backbone interact. energy: -0.722 local terms energy: -137.750066 where: bonds (distance) C4'-P energy: -31.313 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -26.422 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: 9, replica: 10 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -368.929843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.929843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.269976 (E_RNA) where: Base-Base interactions energy: -248.385 where: short stacking energy: -110.824 Base-Backbone interact. energy: -0.528 local terms energy: -123.357095 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -32.371 Dist. restrs. and SS energy: 3.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -354.600193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.600193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.988414 (E_RNA) where: Base-Base interactions energy: -236.222 where: short stacking energy: -109.428 Base-Backbone interact. energy: -0.211 local terms energy: -118.555475 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -31.388 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -469.893426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.893426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.974809 (E_RNA) where: Base-Base interactions energy: -311.228 where: short stacking energy: -152.892 Base-Backbone interact. energy: -0.654 local terms energy: -158.092874 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -47.283 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: 6 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -461.853645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.853645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.001705 (E_RNA) where: Base-Base interactions energy: -309.272 where: short stacking energy: -150.369 Base-Backbone interact. energy: -1.031 local terms energy: -151.698728 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -42.986 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: 9 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -459.583458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.583458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.346368 (E_RNA) where: Base-Base interactions energy: -311.587 where: short stacking energy: -132.061 Base-Backbone interact. energy: -0.428 local terms energy: -148.331315 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -39.592 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -457.664064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.664064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.006346 (E_RNA) where: Base-Base interactions energy: -315.081 where: short stacking energy: -145.586 Base-Backbone interact. energy: -0.227 local terms energy: -142.698114 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -44.661 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: 5, replica: 7 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -438.203023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.203023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.390914 (E_RNA) where: Base-Base interactions energy: -303.708 where: short stacking energy: -127.550 Base-Backbone interact. energy: -0.268 local terms energy: -134.414974 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -34.811 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: 6, replica: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -427.155971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.155971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.279831 (E_RNA) where: Base-Base interactions energy: -298.110 where: short stacking energy: -128.803 Base-Backbone interact. energy: -0.013 local terms energy: -130.156819 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -42.442 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: 7, replica: 4 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -379.792723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.792723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.051497 (E_RNA) where: Base-Base interactions energy: -249.931 where: short stacking energy: -119.743 Base-Backbone interact. energy: 0.161 local terms energy: -130.281514 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -36.603 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -387.605873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.605873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.689773 (E_RNA) where: Base-Base interactions energy: -264.956 where: short stacking energy: -116.923 Base-Backbone interact. energy: -0.229 local terms energy: -122.504763 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -30.790 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -344.309758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.309758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.410314 (E_RNA) where: Base-Base interactions energy: -224.938 where: short stacking energy: -98.701 Base-Backbone interact. energy: 0.120 local terms energy: -119.591587 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -21.396 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -355.810010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.810010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.058783 (E_RNA) where: Base-Base interactions energy: -245.371 where: short stacking energy: -106.933 Base-Backbone interact. energy: 1.305 local terms energy: -111.992942 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -23.034 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -26.558 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: 6 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -467.718108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.718108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.503709 (E_RNA) where: Base-Base interactions energy: -322.325 where: short stacking energy: -143.235 Base-Backbone interact. energy: -0.047 local terms energy: -147.131625 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -42.054 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: 2, replica: 1 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -466.620392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.620392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.873530 (E_RNA) where: Base-Base interactions energy: -317.324 where: short stacking energy: -156.609 Base-Backbone interact. energy: -0.004 local terms energy: -149.545540 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -45.071 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: 3, replica: 2 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -454.265051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.265051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.481080 (E_RNA) where: Base-Base interactions energy: -301.379 where: short stacking energy: -130.973 Base-Backbone interact. energy: -0.302 local terms energy: -152.800679 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -42.657 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: 4, replica: 9 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -443.281722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.281722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.669091 (E_RNA) where: Base-Base interactions energy: -298.531 where: short stacking energy: -132.568 Base-Backbone interact. energy: -0.269 local terms energy: -144.869222 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -38.104 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -441.323918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.323918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.619562 (E_RNA) where: Base-Base interactions energy: -307.006 where: short stacking energy: -128.624 Base-Backbone interact. energy: -0.492 local terms energy: -135.122123 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -41.992 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -417.438840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.438840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.683935 (E_RNA) where: Base-Base interactions energy: -286.218 where: short stacking energy: -132.207 Base-Backbone interact. energy: -0.486 local terms energy: -130.980446 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -39.762 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: 10 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -415.060940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.060940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.261937 (E_RNA) where: Base-Base interactions energy: -282.940 where: short stacking energy: -132.851 Base-Backbone interact. energy: -0.448 local terms energy: -131.873665 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -39.818 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: 8, replica: 4 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -370.485683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.485683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.606230 (E_RNA) where: Base-Base interactions energy: -249.321 where: short stacking energy: -102.996 Base-Backbone interact. energy: -0.201 local terms energy: -121.083997 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -33.512 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -350.667314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.667314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.891615 (E_RNA) where: Base-Base interactions energy: -237.422 where: short stacking energy: -107.636 Base-Backbone interact. energy: -0.165 local terms energy: -116.304210 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -26.688 Dist. restrs. and SS energy: 3.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -319.309120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.309120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.929319 (E_RNA) where: Base-Base interactions energy: -220.711 where: short stacking energy: -94.718 Base-Backbone interact. energy: -0.516 local terms energy: -98.702651 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -20.467 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -471.642276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.642276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.200744 (E_RNA) where: Base-Base interactions energy: -325.971 where: short stacking energy: -149.524 Base-Backbone interact. energy: -0.157 local terms energy: -147.072152 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -46.000 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: 2, replica: 2 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -471.056493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.056493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.081509 (E_RNA) where: Base-Base interactions energy: -323.813 where: short stacking energy: -140.429 Base-Backbone interact. energy: -0.124 local terms energy: -147.144283 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -39.666 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: 337 Temperature: 1.000000 Total energy: -455.195276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.195276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.424317 (E_RNA) where: Base-Base interactions energy: -306.676 where: short stacking energy: -144.177 Base-Backbone interact. energy: -0.356 local terms energy: -148.391760 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -45.682 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: 7 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -457.957815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.957815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.921711 (E_RNA) where: Base-Base interactions energy: -313.094 where: short stacking energy: -135.194 Base-Backbone interact. energy: -0.003 local terms energy: -145.825487 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -40.795 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -427.412795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.412795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.562196 (E_RNA) where: Base-Base interactions energy: -290.992 where: short stacking energy: -129.925 Base-Backbone interact. energy: -1.512 local terms energy: -135.058127 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -40.304 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: 6, replica: 10 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -422.306946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.306946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.565310 (E_RNA) where: Base-Base interactions energy: -289.667 where: short stacking energy: -124.677 Base-Backbone interact. energy: 0.091 local terms energy: -132.989938 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -31.620 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: 3 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -405.490818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.490818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.808718 (E_RNA) where: Base-Base interactions energy: -276.703 where: short stacking energy: -122.955 Base-Backbone interact. energy: 1.628 local terms energy: -130.733837 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -37.321 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: 5 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -372.252646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.252646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.653955 (E_RNA) where: Base-Base interactions energy: -258.180 where: short stacking energy: -109.895 Base-Backbone interact. energy: -0.214 local terms energy: -114.259561 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -13.338 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -30.361 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: 9, replica: 4 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -350.475575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.475575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.282255 (E_RNA) where: Base-Base interactions energy: -243.274 where: short stacking energy: -107.174 Base-Backbone interact. energy: 0.106 local terms energy: -109.114243 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -13.308 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -31.589 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -368.949396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.949396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.148522 (E_RNA) where: Base-Base interactions energy: -248.311 where: short stacking energy: -109.464 Base-Backbone interact. energy: -0.175 local terms energy: -120.661879 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -29.426 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -475.142981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.142981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.456930 (E_RNA) where: Base-Base interactions energy: -315.212 where: short stacking energy: -150.410 Base-Backbone interact. energy: -0.352 local terms energy: -160.892657 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -34.972 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -47.368 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -478.165407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.165407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.598986 (E_RNA) where: Base-Base interactions energy: -337.072 where: short stacking energy: -144.128 Base-Backbone interact. energy: -0.561 local terms energy: -140.965475 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -42.169 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -459.746270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.746270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.213440 (E_RNA) where: Base-Base interactions energy: -309.129 where: short stacking energy: -146.239 Base-Backbone interact. energy: -0.065 local terms energy: -152.019333 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -44.775 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -451.138219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.138219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.317847 (E_RNA) where: Base-Base interactions energy: -313.351 where: short stacking energy: -137.694 Base-Backbone interact. energy: -0.576 local terms energy: -138.390912 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -43.205 Dist. restrs. and SS energy: 1.180 (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: 10 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -421.226004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.226004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.717328 (E_RNA) where: Base-Base interactions energy: -303.008 where: short stacking energy: -129.359 Base-Backbone interact. energy: -0.187 local terms energy: -118.522897 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -34.130 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: 6, replica: 9 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -415.790134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.790134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.066935 (E_RNA) where: Base-Base interactions energy: -278.691 where: short stacking energy: -128.229 Base-Backbone interact. energy: 0.522 local terms energy: -137.898625 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -40.546 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: 7, replica: 5 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -372.533810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.533810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.622370 (E_RNA) where: Base-Base interactions energy: -245.084 where: short stacking energy: -112.369 Base-Backbone interact. energy: 0.059 local terms energy: -129.597767 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -36.345 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: 8, replica: 3 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -378.680240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.680240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.810864 (E_RNA) where: Base-Base interactions energy: -247.435 where: short stacking energy: -121.703 Base-Backbone interact. energy: -0.679 local terms energy: -130.696963 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -42.233 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -349.878278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.878278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.130794 (E_RNA) where: Base-Base interactions energy: -242.519 where: short stacking energy: -106.243 Base-Backbone interact. energy: -0.129 local terms energy: -108.483081 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -8.502 tors. eta vs tors. theta energy: -35.171 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -351.384479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.384479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.812892 (E_RNA) where: Base-Base interactions energy: -240.770 where: short stacking energy: -126.034 Base-Backbone interact. energy: -0.301 local terms energy: -110.741544 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -12.111 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -33.615 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -466.622843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.622843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.781124 (E_RNA) where: Base-Base interactions energy: -314.358 where: short stacking energy: -142.934 Base-Backbone interact. energy: 0.448 local terms energy: -152.870286 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -41.222 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: 2, replica: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -471.902336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.902336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.144478 (E_RNA) where: Base-Base interactions energy: -321.272 where: short stacking energy: -135.761 Base-Backbone interact. energy: -0.031 local terms energy: -150.841576 where: bonds (distance) C4'-P energy: -29.959 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -41.583 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: 339 Temperature: 1.000000 Total energy: -449.208356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.208356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.207680 (E_RNA) where: Base-Base interactions energy: -312.734 where: short stacking energy: -154.224 Base-Backbone interact. energy: -0.259 local terms energy: -138.214347 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -43.641 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -449.024717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.024717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.158649 (E_RNA) where: Base-Base interactions energy: -308.691 where: short stacking energy: -147.312 Base-Backbone interact. energy: -0.093 local terms energy: -141.374269 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -42.387 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: 5, replica: 10 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -420.543676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.543676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.721269 (E_RNA) where: Base-Base interactions energy: -278.733 where: short stacking energy: -129.960 Base-Backbone interact. energy: -0.036 local terms energy: -141.952094 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -37.831 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: 339 Temperature: 1.150000 Total energy: -406.468450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.468450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.914175 (E_RNA) where: Base-Base interactions energy: -270.503 where: short stacking energy: -128.057 Base-Backbone interact. energy: -0.111 local terms energy: -137.300351 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -40.508 Dist. restrs. and SS energy: 1.446 (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: 339 Temperature: 1.200000 Total energy: -390.573381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.573381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.782722 (E_RNA) where: Base-Base interactions energy: -264.890 where: short stacking energy: -126.432 Base-Backbone interact. energy: 0.014 local terms energy: -125.906886 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -36.131 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: 8, replica: 4 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -385.863638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.863638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.962289 (E_RNA) where: Base-Base interactions energy: -268.376 where: short stacking energy: -115.982 Base-Backbone interact. energy: -0.108 local terms energy: -117.478985 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -19.553 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -34.862 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: 3 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -345.980378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.980378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.190425 (E_RNA) where: Base-Base interactions energy: -236.230 where: short stacking energy: -105.484 Base-Backbone interact. energy: -0.131 local terms energy: -109.829498 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -31.958 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -346.473606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.473606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.940566 (E_RNA) where: Base-Base interactions energy: -234.199 where: short stacking energy: -104.217 Base-Backbone interact. energy: -0.567 local terms energy: -112.175025 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -29.227 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: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -464.107174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.107174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.187489 (E_RNA) where: Base-Base interactions energy: -313.506 where: short stacking energy: -141.652 Base-Backbone interact. energy: 0.309 local terms energy: -150.990203 where: bonds (distance) C4'-P energy: -29.921 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -39.342 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: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -464.259746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.259746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.419768 (E_RNA) where: Base-Base interactions energy: -314.405 where: short stacking energy: -134.112 Base-Backbone interact. energy: -0.285 local terms energy: -149.730255 where: bonds (distance) C4'-P energy: -30.137 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -41.646 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: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -452.627853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.627853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.813793 (E_RNA) where: Base-Base interactions energy: -312.003 where: short stacking energy: -149.661 Base-Backbone interact. energy: -0.818 local terms energy: -139.992511 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -41.393 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: 4, replica: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -441.763184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.763184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.622582 (E_RNA) where: Base-Base interactions energy: -304.811 where: short stacking energy: -148.455 Base-Backbone interact. energy: -0.068 local terms energy: -138.743058 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -44.693 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -424.939493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.939493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.437301 (E_RNA) where: Base-Base interactions energy: -277.056 where: short stacking energy: -143.861 Base-Backbone interact. energy: 0.535 local terms energy: -148.916534 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -31.547 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -43.902 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: 6, replica: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -414.082019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.082019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.611572 (E_RNA) where: Base-Base interactions energy: -285.998 where: short stacking energy: -128.157 Base-Backbone interact. energy: -0.670 local terms energy: -127.942857 where: bonds (distance) C4'-P energy: -11.674 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -40.242 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: 7, replica: 4 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -399.923897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.923897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.377381 (E_RNA) where: Base-Base interactions energy: -264.150 where: short stacking energy: -124.423 Base-Backbone interact. energy: 0.157 local terms energy: -136.384274 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -36.820 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -378.884600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.884600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.024967 (E_RNA) where: Base-Base interactions energy: -263.842 where: short stacking energy: -114.421 Base-Backbone interact. energy: -0.105 local terms energy: -115.077315 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -18.737 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -31.487 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -362.940119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.940119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.428888 (E_RNA) where: Base-Base interactions energy: -240.530 where: short stacking energy: -107.920 Base-Backbone interact. energy: -0.320 local terms energy: -122.579202 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -36.273 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -354.713595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.713595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.059538 (E_RNA) where: Base-Base interactions energy: -237.101 where: short stacking energy: -118.602 Base-Backbone interact. energy: -0.210 local terms energy: -117.749327 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -31.122 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: 1, replica: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -474.141298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.141298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.313080 (E_RNA) where: Base-Base interactions energy: -329.142 where: short stacking energy: -135.313 Base-Backbone interact. energy: -0.249 local terms energy: -144.921927 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -40.023 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: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -470.159450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.159450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.578398 (E_RNA) where: Base-Base interactions energy: -326.872 where: short stacking energy: -154.037 Base-Backbone interact. energy: -0.061 local terms energy: -143.645954 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -47.038 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: 3, replica: 2 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -463.541270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.541270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.747839 (E_RNA) where: Base-Base interactions energy: -321.264 where: short stacking energy: -141.445 Base-Backbone interact. energy: -1.306 local terms energy: -141.178034 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -40.781 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: 4, replica: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -447.482184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.482184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.345927 (E_RNA) where: Base-Base interactions energy: -309.360 where: short stacking energy: -136.088 Base-Backbone interact. energy: -0.028 local terms energy: -139.957858 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -43.354 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -395.222804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.222804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.404001 (E_RNA) where: Base-Base interactions energy: -265.911 where: short stacking energy: -136.478 Base-Backbone interact. energy: -0.015 local terms energy: -129.477999 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -42.310 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -411.897444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.897444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.138024 (E_RNA) where: Base-Base interactions energy: -282.777 where: short stacking energy: -131.140 Base-Backbone interact. energy: 0.755 local terms energy: -130.116781 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -38.487 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -402.898053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.898053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.378770 (E_RNA) where: Base-Base interactions energy: -282.439 where: short stacking energy: -119.137 Base-Backbone interact. energy: -0.134 local terms energy: -120.805676 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -22.223 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -33.160 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: 5 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -351.991774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.991774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.525498 (E_RNA) where: Base-Base interactions energy: -238.979 where: short stacking energy: -122.043 Base-Backbone interact. energy: 0.093 local terms energy: -113.639605 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -31.520 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: 9, replica: 8 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -366.227488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.227488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.391808 (E_RNA) where: Base-Base interactions energy: -256.930 where: short stacking energy: -106.063 Base-Backbone interact. energy: 0.655 local terms energy: -110.116853 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -33.451 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: 3 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -362.297135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.297135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.627229 (E_RNA) where: Base-Base interactions energy: -253.002 where: short stacking energy: -119.407 Base-Backbone interact. energy: -0.107 local terms energy: -109.518638 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -29.910 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: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -457.041385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.041385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.189086 (E_RNA) where: Base-Base interactions energy: -315.884 where: short stacking energy: -147.635 Base-Backbone interact. energy: -0.224 local terms energy: -141.080488 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -42.231 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -470.153867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.153867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.083220 (E_RNA) where: Base-Base interactions energy: -317.551 where: short stacking energy: -144.416 Base-Backbone interact. energy: -0.281 local terms energy: -154.250371 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -43.974 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: 3, replica: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -467.220258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.220258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.418351 (E_RNA) where: Base-Base interactions energy: -324.374 where: short stacking energy: -144.277 Base-Backbone interact. energy: -0.093 local terms energy: -144.951251 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -42.313 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: 4, replica: 7 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -449.746244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.746244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.305878 (E_RNA) where: Base-Base interactions energy: -310.134 where: short stacking energy: -128.180 Base-Backbone interact. energy: -0.274 local terms energy: -139.898052 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -38.928 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -438.258753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.258753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.303821 (E_RNA) where: Base-Base interactions energy: -302.736 where: short stacking energy: -137.586 Base-Backbone interact. energy: -0.377 local terms energy: -135.190804 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -43.940 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: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -400.613682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.613682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.745586 (E_RNA) where: Base-Base interactions energy: -263.848 where: short stacking energy: -126.843 Base-Backbone interact. energy: -0.846 local terms energy: -136.051528 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -42.064 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -379.409685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.409685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.814657 (E_RNA) where: Base-Base interactions energy: -258.858 where: short stacking energy: -130.716 Base-Backbone interact. energy: 1.213 local terms energy: -122.169516 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: -37.779 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: 8, replica: 4 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -386.068328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.068328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.393261 (E_RNA) where: Base-Base interactions energy: -255.908 where: short stacking energy: -126.337 Base-Backbone interact. energy: 1.291 local terms energy: -131.775710 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -34.286 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: 9, replica: 3 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -368.363581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.363581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.782192 (E_RNA) where: Base-Base interactions energy: -241.342 where: short stacking energy: -109.093 Base-Backbone interact. energy: -0.594 local terms energy: -127.846491 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -35.431 Dist. restrs. and SS energy: 1.419 (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: 8 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -357.487698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.487698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.787521 (E_RNA) where: Base-Base interactions energy: -238.071 where: short stacking energy: -108.941 Base-Backbone interact. energy: -0.054 local terms energy: -119.662959 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -32.276 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: 1, replica: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -465.186509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.186509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.894881 (E_RNA) where: Base-Base interactions energy: -310.417 where: short stacking energy: -136.253 Base-Backbone interact. energy: -0.118 local terms energy: -155.359638 where: bonds (distance) C4'-P energy: -31.196 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -40.014 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: 1 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -461.316787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.316787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.410963 (E_RNA) where: Base-Base interactions energy: -319.400 where: short stacking energy: -145.155 Base-Backbone interact. energy: -0.099 local terms energy: -143.912290 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -42.364 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: 3, replica: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -454.251143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.251143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.281018 (E_RNA) where: Base-Base interactions energy: -310.015 where: short stacking energy: -147.437 Base-Backbone interact. energy: -0.025 local terms energy: -146.240639 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -45.086 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: 4, replica: 7 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -440.776673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.776673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.251785 (E_RNA) where: Base-Base interactions energy: -305.461 where: short stacking energy: -129.986 Base-Backbone interact. energy: -0.097 local terms energy: -135.693111 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -39.561 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: 5, replica: 10 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -438.658734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.658734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.263059 (E_RNA) where: Base-Base interactions energy: -299.566 where: short stacking energy: -149.531 Base-Backbone interact. energy: -0.003 local terms energy: -139.693854 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -45.515 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: 6, replica: 5 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -394.329158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.329158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.054690 (E_RNA) where: Base-Base interactions energy: -277.913 where: short stacking energy: -125.729 Base-Backbone interact. energy: -0.352 local terms energy: -117.789670 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -30.432 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: 7, replica: 9 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -427.665446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.665446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.076235 (E_RNA) where: Base-Base interactions energy: -294.765 where: short stacking energy: -118.865 Base-Backbone interact. energy: -0.494 local terms energy: -132.816639 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -37.520 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: 4 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -366.449953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.449953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.939067 (E_RNA) where: Base-Base interactions energy: -241.000 where: short stacking energy: -113.436 Base-Backbone interact. energy: -0.482 local terms energy: -125.457221 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -20.497 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -36.380 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: 3 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -365.574461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.574461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.831784 (E_RNA) where: Base-Base interactions energy: -247.815 where: short stacking energy: -122.014 Base-Backbone interact. energy: -0.067 local terms energy: -117.949886 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -30.699 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: 10, replica: 8 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -350.487112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.487112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.173672 (E_RNA) where: Base-Base interactions energy: -249.707 where: short stacking energy: -102.224 Base-Backbone interact. energy: -0.141 local terms energy: -102.325734 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -24.398 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: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -479.675646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.675646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.275903 (E_RNA) where: Base-Base interactions energy: -332.677 where: short stacking energy: -149.170 Base-Backbone interact. energy: -0.117 local terms energy: -147.482309 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -44.615 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: 2, replica: 1 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -465.433187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.433187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.690599 (E_RNA) where: Base-Base interactions energy: -325.795 where: short stacking energy: -147.481 Base-Backbone interact. energy: -0.003 local terms energy: -139.892976 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -44.412 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: 2 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -451.408288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.408288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.853469 (E_RNA) where: Base-Base interactions energy: -312.106 where: short stacking energy: -149.576 Base-Backbone interact. energy: -0.029 local terms energy: -140.718109 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -47.102 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -443.082557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.082557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.246125 (E_RNA) where: Base-Base interactions energy: -309.841 where: short stacking energy: -133.593 Base-Backbone interact. energy: -0.338 local terms energy: -133.067374 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -40.550 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -435.277737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.277737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.140820 (E_RNA) where: Base-Base interactions energy: -295.405 where: short stacking energy: -131.916 Base-Backbone interact. energy: -0.080 local terms energy: -140.656639 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -42.711 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: 6, replica: 5 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -378.254850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.254850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.901157 (E_RNA) where: Base-Base interactions energy: -255.913 where: short stacking energy: -112.962 Base-Backbone interact. energy: -0.345 local terms energy: -122.643277 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -21.888 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -33.950 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: 9 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -376.388650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.388650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.704304 (E_RNA) where: Base-Base interactions energy: -266.821 where: short stacking energy: -111.011 Base-Backbone interact. energy: -0.943 local terms energy: -108.940676 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: -31.270 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -369.405579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.405579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.308850 (E_RNA) where: Base-Base interactions energy: -252.055 where: short stacking energy: -118.576 Base-Backbone interact. energy: -0.841 local terms energy: -118.412579 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -37.531 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: 3 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -364.422671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.422671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.916942 (E_RNA) where: Base-Base interactions energy: -259.545 where: short stacking energy: -117.391 Base-Backbone interact. energy: 1.787 local terms energy: -109.158878 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -30.904 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -333.384652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.384652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.697295 (E_RNA) where: Base-Base interactions energy: -224.400 where: short stacking energy: -103.904 Base-Backbone interact. energy: -0.074 local terms energy: -109.223468 where: bonds (distance) C4'-P energy: -9.948 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -29.088 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: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -471.141066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.141066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.438063 (E_RNA) where: Base-Base interactions energy: -324.119 where: short stacking energy: -148.577 Base-Backbone interact. energy: -0.001 local terms energy: -148.318343 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -46.269 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: 2, replica: 1 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -465.410037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.410037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.530420 (E_RNA) where: Base-Base interactions energy: -317.807 where: short stacking energy: -140.581 Base-Backbone interact. energy: 2.033 local terms energy: -149.757260 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -40.357 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: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -454.781368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.781368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.433903 (E_RNA) where: Base-Base interactions energy: -318.967 where: short stacking energy: -145.106 Base-Backbone interact. energy: -0.041 local terms energy: -137.425581 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -43.303 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -444.527740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.527740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.778011 (E_RNA) where: Base-Base interactions energy: -304.617 where: short stacking energy: -145.124 Base-Backbone interact. energy: -0.053 local terms energy: -140.108496 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -44.562 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: 7 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -434.326238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.326238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.625626 (E_RNA) where: Base-Base interactions energy: -298.897 where: short stacking energy: -134.528 Base-Backbone interact. energy: -1.175 local terms energy: -134.553434 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -40.341 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: 6, replica: 9 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -387.607246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.607246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.722032 (E_RNA) where: Base-Base interactions energy: -265.944 where: short stacking energy: -118.799 Base-Backbone interact. energy: -0.062 local terms energy: -121.716285 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -28.818 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -376.940124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.940124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.908982 (E_RNA) where: Base-Base interactions energy: -250.648 where: short stacking energy: -113.222 Base-Backbone interact. energy: 0.158 local terms energy: -127.419326 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -31.214 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -360.726883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.726883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.018854 (E_RNA) where: Base-Base interactions energy: -242.003 where: short stacking energy: -111.949 Base-Backbone interact. energy: -0.380 local terms energy: -118.636247 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -27.031 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: 3 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -351.272545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.272545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.524998 (E_RNA) where: Base-Base interactions energy: -242.954 where: short stacking energy: -100.167 Base-Backbone interact. energy: -0.158 local terms energy: -110.412954 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -20.281 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -27.863 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -325.655176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.655176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.801316 (E_RNA) where: Base-Base interactions energy: -215.649 where: short stacking energy: -92.139 Base-Backbone interact. energy: 0.007 local terms energy: -110.159604 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -9.893 tors. eta vs tors. theta energy: -25.239 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -476.654527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.654527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.551014 (E_RNA) where: Base-Base interactions energy: -333.761 where: short stacking energy: -149.868 Base-Backbone interact. energy: 0.665 local terms energy: -144.454960 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -46.209 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -453.740613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.740613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.387391 (E_RNA) where: Base-Base interactions energy: -313.258 where: short stacking energy: -142.075 Base-Backbone interact. energy: -0.006 local terms energy: -141.123799 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -24.042 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -42.287 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: 3, replica: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -452.053296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.053296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.326988 (E_RNA) where: Base-Base interactions energy: -309.482 where: short stacking energy: -141.917 Base-Backbone interact. energy: -0.195 local terms energy: -144.649816 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -44.431 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: 4, replica: 10 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -443.761224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.761224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.929654 (E_RNA) where: Base-Base interactions energy: -303.530 where: short stacking energy: -148.167 Base-Backbone interact. energy: -0.373 local terms energy: -140.027097 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -43.552 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: 346 Temperature: 1.100000 Total energy: -438.112487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.112487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.206296 (E_RNA) where: Base-Base interactions energy: -300.357 where: short stacking energy: -141.464 Base-Backbone interact. energy: -0.206 local terms energy: -137.643700 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -42.715 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: 6, replica: 9 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -416.396524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.396524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.924434 (E_RNA) where: Base-Base interactions energy: -290.394 where: short stacking energy: -135.121 Base-Backbone interact. energy: -0.188 local terms energy: -126.341768 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -36.548 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: 7, replica: 4 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -419.339288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.339288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.240790 (E_RNA) where: Base-Base interactions energy: -289.417 where: short stacking energy: -139.139 Base-Backbone interact. energy: -0.594 local terms energy: -130.229955 where: bonds (distance) C4'-P energy: -15.045 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -42.090 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -414.088905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.088905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.281378 (E_RNA) where: Base-Base interactions energy: -289.143 where: short stacking energy: -128.818 Base-Backbone interact. energy: -0.007 local terms energy: -125.131260 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -41.592 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: 346 Temperature: 1.300000 Total energy: -368.179985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.179985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.840514 (E_RNA) where: Base-Base interactions energy: -249.313 where: short stacking energy: -107.906 Base-Backbone interact. energy: 0.242 local terms energy: -119.769714 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -21.734 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -33.929 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -369.594938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.594938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.779535 (E_RNA) where: Base-Base interactions energy: -255.424 where: short stacking energy: -118.204 Base-Backbone interact. energy: -0.293 local terms energy: -114.062661 where: bonds (distance) C4'-P energy: -12.831 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -37.118 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: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -481.963529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.963529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.340649 (E_RNA) where: Base-Base interactions energy: -332.309 where: short stacking energy: -149.329 Base-Backbone interact. energy: 0.712 local terms energy: -151.743835 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -45.493 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: 2, replica: 1 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -459.329024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.329024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.687951 (E_RNA) where: Base-Base interactions energy: -308.448 where: short stacking energy: -138.150 Base-Backbone interact. energy: -0.228 local terms energy: -151.011488 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -44.349 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: 3, replica: 2 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -448.104372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.104372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.568863 (E_RNA) where: Base-Base interactions energy: -306.159 where: short stacking energy: -132.615 Base-Backbone interact. energy: -0.090 local terms energy: -144.320453 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -41.571 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -440.267615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.267615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.513543 (E_RNA) where: Base-Base interactions energy: -302.557 where: short stacking energy: -143.745 Base-Backbone interact. energy: -0.420 local terms energy: -137.536300 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -43.471 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: 7 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -425.905463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.905463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.582835 (E_RNA) where: Base-Base interactions energy: -280.542 where: short stacking energy: -131.103 Base-Backbone interact. energy: -1.053 local terms energy: -144.987973 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -43.914 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -409.867761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.867761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.905720 (E_RNA) where: Base-Base interactions energy: -289.071 where: short stacking energy: -132.943 Base-Backbone interact. energy: -0.141 local terms energy: -122.693454 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -40.795 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -372.485910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.485910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.712372 (E_RNA) where: Base-Base interactions energy: -247.569 where: short stacking energy: -116.706 Base-Backbone interact. energy: -0.106 local terms energy: -125.037593 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -31.194 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: 5 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -383.724543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.724543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.324229 (E_RNA) where: Base-Base interactions energy: -265.568 where: short stacking energy: -121.376 Base-Backbone interact. energy: -0.014 local terms energy: -120.741919 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -35.405 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -357.128277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.128277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.298411 (E_RNA) where: Base-Base interactions energy: -236.897 where: short stacking energy: -107.738 Base-Backbone interact. energy: -0.046 local terms energy: -120.355682 where: bonds (distance) C4'-P energy: -16.471 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -30.004 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: 3 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -360.618863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.618863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.738962 (E_RNA) where: Base-Base interactions energy: -252.106 where: short stacking energy: -103.743 Base-Backbone interact. energy: -0.777 local terms energy: -108.856376 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -20.982 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -32.916 Dist. restrs. and SS energy: 1.120 (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: 1 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -461.796302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.796302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.990430 (E_RNA) where: Base-Base interactions energy: -321.967 where: short stacking energy: -143.229 Base-Backbone interact. energy: -0.153 local terms energy: -139.870412 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -41.205 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -460.874700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.874700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.104366 (E_RNA) where: Base-Base interactions energy: -321.649 where: short stacking energy: -144.159 Base-Backbone interact. energy: -0.240 local terms energy: -140.215346 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -41.954 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -445.300086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.300086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.654074 (E_RNA) where: Base-Base interactions energy: -299.623 where: short stacking energy: -138.916 Base-Backbone interact. energy: -0.009 local terms energy: -146.022250 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -42.881 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -444.978443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.978443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.860167 (E_RNA) where: Base-Base interactions energy: -313.710 where: short stacking energy: -128.263 Base-Backbone interact. energy: -0.190 local terms energy: -131.960154 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -37.570 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: 5, replica: 7 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -441.191862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.191862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.345588 (E_RNA) where: Base-Base interactions energy: -303.788 where: short stacking energy: -145.952 Base-Backbone interact. energy: -0.014 local terms energy: -137.543406 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -44.131 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -388.025242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.025242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.063374 (E_RNA) where: Base-Base interactions energy: -270.486 where: short stacking energy: -111.970 Base-Backbone interact. energy: 0.226 local terms energy: -117.802696 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -33.198 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: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -393.332587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.332587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.807005 (E_RNA) where: Base-Base interactions energy: -260.083 where: short stacking energy: -123.482 Base-Backbone interact. energy: -0.034 local terms energy: -134.689890 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -39.025 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: 8, replica: 9 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -362.075606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.075606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.468025 (E_RNA) where: Base-Base interactions energy: -254.042 where: short stacking energy: -117.726 Base-Backbone interact. energy: -0.266 local terms energy: -108.159892 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -29.366 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -369.950740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.950740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.404642 (E_RNA) where: Base-Base interactions energy: -238.420 where: short stacking energy: -115.570 Base-Backbone interact. energy: -0.167 local terms energy: -132.818483 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -35.549 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -334.810795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.810795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.415214 (E_RNA) where: Base-Base interactions energy: -226.209 where: short stacking energy: -107.329 Base-Backbone interact. energy: -0.259 local terms energy: -110.946751 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -23.261 Dist. restrs. and SS energy: 2.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -465.572980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.572980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.282976 (E_RNA) where: Base-Base interactions energy: -314.233 where: short stacking energy: -133.730 Base-Backbone interact. energy: -0.003 local terms energy: -152.047314 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -43.345 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: 2, replica: 6 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -461.327566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.327566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.335191 (E_RNA) where: Base-Base interactions energy: -325.179 where: short stacking energy: -150.105 Base-Backbone interact. energy: 0.138 local terms energy: -138.293446 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -44.414 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -449.448891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.448891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.680767 (E_RNA) where: Base-Base interactions energy: -297.607 where: short stacking energy: -144.762 Base-Backbone interact. energy: -0.234 local terms energy: -151.839859 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -44.026 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -449.470126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.470126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.776593 (E_RNA) where: Base-Base interactions energy: -306.883 where: short stacking energy: -143.091 Base-Backbone interact. energy: -0.779 local terms energy: -144.114625 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -41.162 Dist. restrs. and SS energy: 2.306 (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: 7 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -419.802770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.802770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.679880 (E_RNA) where: Base-Base interactions energy: -280.956 where: short stacking energy: -132.513 Base-Backbone interact. energy: -0.003 local terms energy: -139.720504 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -43.015 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -396.975040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.975040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.007488 (E_RNA) where: Base-Base interactions energy: -265.312 where: short stacking energy: -121.599 Base-Backbone interact. energy: -0.254 local terms energy: -132.441247 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -41.356 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -366.874927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.874927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.184065 (E_RNA) where: Base-Base interactions energy: -243.614 where: short stacking energy: -111.093 Base-Backbone interact. energy: -0.009 local terms energy: -123.561254 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -18.270 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -35.287 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -397.236275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.236275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.032775 (E_RNA) where: Base-Base interactions energy: -285.593 where: short stacking energy: -119.352 Base-Backbone interact. energy: -0.492 local terms energy: -111.947776 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -14.766 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -31.517 Dist. restrs. and SS energy: 0.796 (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: 3 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -372.402856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.402856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.595738 (E_RNA) where: Base-Base interactions energy: -236.069 where: short stacking energy: -115.554 Base-Backbone interact. energy: 0.916 local terms energy: -137.442974 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -34.658 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -349.572546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.572546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.894184 (E_RNA) where: Base-Base interactions energy: -240.206 where: short stacking energy: -111.097 Base-Backbone interact. energy: 1.971 local terms energy: -111.658741 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -8.241 tors. eta vs tors. theta energy: -30.214 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -467.204296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.204296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.237841 (E_RNA) where: Base-Base interactions energy: -314.082 where: short stacking energy: -147.576 Base-Backbone interact. energy: -0.001 local terms energy: -153.154518 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -46.203 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -473.757458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.757458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.197103 (E_RNA) where: Base-Base interactions energy: -325.206 where: short stacking energy: -129.295 Base-Backbone interact. energy: -0.104 local terms energy: -150.887245 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -42.217 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: 10 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -450.190963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.190963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.206687 (E_RNA) where: Base-Base interactions energy: -304.591 where: short stacking energy: -145.440 Base-Backbone interact. energy: -0.014 local terms energy: -145.601698 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -45.902 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -441.801108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.801108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.072513 (E_RNA) where: Base-Base interactions energy: -304.994 where: short stacking energy: -126.653 Base-Backbone interact. energy: -0.282 local terms energy: -137.796538 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -38.356 Dist. restrs. and SS energy: 1.271 (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: 7 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -426.236311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.236311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.467413 (E_RNA) where: Base-Base interactions energy: -283.845 where: short stacking energy: -132.540 Base-Backbone interact. energy: -0.024 local terms energy: -142.598204 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -39.315 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: 6, replica: 4 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -434.053877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.053877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.612636 (E_RNA) where: Base-Base interactions energy: -287.358 where: short stacking energy: -139.379 Base-Backbone interact. energy: -0.125 local terms energy: -147.130070 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -43.297 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: 7, replica: 5 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -391.018876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.018876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.493111 (E_RNA) where: Base-Base interactions energy: -269.603 where: short stacking energy: -122.963 Base-Backbone interact. energy: -0.712 local terms energy: -122.178018 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -37.400 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: 8, replica: 9 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -401.595948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.595948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.043558 (E_RNA) where: Base-Base interactions energy: -278.383 where: short stacking energy: -123.536 Base-Backbone interact. energy: -0.673 local terms energy: -122.986723 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -33.868 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: 9, replica: 8 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -364.677983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.677983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.169225 (E_RNA) where: Base-Base interactions energy: -249.334 where: short stacking energy: -123.391 Base-Backbone interact. energy: -0.004 local terms energy: -115.831273 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -16.486 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -33.347 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -353.340170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.340170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.006578 (E_RNA) where: Base-Base interactions energy: -234.017 where: short stacking energy: -96.742 Base-Backbone interact. energy: -0.307 local terms energy: -119.682621 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -27.735 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: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -457.850821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.850821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.934568 (E_RNA) where: Base-Base interactions energy: -310.197 where: short stacking energy: -138.399 Base-Backbone interact. energy: -0.664 local terms energy: -147.073705 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -40.268 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: 1 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -460.681759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.681759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.760387 (E_RNA) where: Base-Base interactions energy: -318.966 where: short stacking energy: -136.902 Base-Backbone interact. energy: 0.343 local terms energy: -143.138061 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -41.158 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: 3, replica: 10 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -449.574299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.574299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.883471 (E_RNA) where: Base-Base interactions energy: -299.430 where: short stacking energy: -137.018 Base-Backbone interact. energy: -0.102 local terms energy: -150.351145 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -31.616 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -38.241 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: 4, replica: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -452.308031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.308031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.207107 (E_RNA) where: Base-Base interactions energy: -319.256 where: short stacking energy: -139.673 Base-Backbone interact. energy: -0.268 local terms energy: -134.682491 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -43.422 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -436.671787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.671787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.805780 (E_RNA) where: Base-Base interactions energy: -294.150 where: short stacking energy: -127.373 Base-Backbone interact. energy: -0.064 local terms energy: -142.591851 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -40.834 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: 4 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -440.995437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.995437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.959305 (E_RNA) where: Base-Base interactions energy: -293.896 where: short stacking energy: -136.639 Base-Backbone interact. energy: -0.136 local terms energy: -148.927159 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -47.344 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: 7, replica: 5 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -406.364641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.364641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.756552 (E_RNA) where: Base-Base interactions energy: -291.410 where: short stacking energy: -139.533 Base-Backbone interact. energy: 0.793 local terms energy: -117.138655 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -11.947 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -41.976 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -409.090823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.090823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.252496 (E_RNA) where: Base-Base interactions energy: -278.531 where: short stacking energy: -125.977 Base-Backbone interact. energy: -0.103 local terms energy: -130.617711 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -34.691 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: 8 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -377.220442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.220442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.421020 (E_RNA) where: Base-Base interactions energy: -241.790 where: short stacking energy: -122.636 Base-Backbone interact. energy: 1.551 local terms energy: -137.181812 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -33.451 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: 3 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -351.370005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.370005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.686047 (E_RNA) where: Base-Base interactions energy: -230.879 where: short stacking energy: -118.153 Base-Backbone interact. energy: 0.836 local terms energy: -121.643372 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -35.792 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: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -471.316228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.316228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.510580 (E_RNA) where: Base-Base interactions energy: -319.890 where: short stacking energy: -154.988 Base-Backbone interact. energy: -0.001 local terms energy: -151.619132 where: bonds (distance) C4'-P energy: -30.882 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -47.604 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -463.325144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.325144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.384645 (E_RNA) where: Base-Base interactions energy: -315.132 where: short stacking energy: -152.562 Base-Backbone interact. energy: -0.296 local terms energy: -147.956375 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -44.270 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -458.481218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.481218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.796855 (E_RNA) where: Base-Base interactions energy: -311.037 where: short stacking energy: -151.949 Base-Backbone interact. energy: -0.006 local terms energy: -149.754050 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -44.854 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: 4, replica: 10 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -457.474442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.474442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.911199 (E_RNA) where: Base-Base interactions energy: -309.403 where: short stacking energy: -151.996 Base-Backbone interact. energy: -0.010 local terms energy: -148.498239 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -43.787 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -431.346763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.346763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.501996 (E_RNA) where: Base-Base interactions energy: -296.977 where: short stacking energy: -125.341 Base-Backbone interact. energy: -0.093 local terms energy: -136.431431 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -42.494 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: 7 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -408.171417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.171417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.756584 (E_RNA) where: Base-Base interactions energy: -282.856 where: short stacking energy: -126.540 Base-Backbone interact. energy: -0.212 local terms energy: -127.688279 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -35.284 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: 7, replica: 5 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -409.011844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.011844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.794604 (E_RNA) where: Base-Base interactions energy: -277.866 where: short stacking energy: -126.699 Base-Backbone interact. energy: 0.713 local terms energy: -132.641536 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -38.304 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: 8, replica: 9 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -391.704469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.704469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.704469 (E_RNA) where: Base-Base interactions energy: -275.908 where: short stacking energy: -125.672 Base-Backbone interact. energy: -0.325 local terms energy: -115.471166 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -32.388 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -402.352459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.352459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.719373 (E_RNA) where: Base-Base interactions energy: -273.530 where: short stacking energy: -124.310 Base-Backbone interact. energy: -1.052 local terms energy: -128.137463 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -42.552 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: 10, replica: 3 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -370.494152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.494152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.470541 (E_RNA) where: Base-Base interactions energy: -246.255 where: short stacking energy: -118.421 Base-Backbone interact. energy: -0.381 local terms energy: -124.834001 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -34.022 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: 1, replica: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -461.869116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.869116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.879397 (E_RNA) where: Base-Base interactions energy: -312.640 where: short stacking energy: -142.888 Base-Backbone interact. energy: 0.148 local terms energy: -149.386952 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -44.335 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -452.427125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.427125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.828105 (E_RNA) where: Base-Base interactions energy: -304.764 where: short stacking energy: -137.832 Base-Backbone interact. energy: -0.209 local terms energy: -147.854231 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -39.895 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: 1 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -450.376438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.376438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.863712 (E_RNA) where: Base-Base interactions energy: -302.427 where: short stacking energy: -147.346 Base-Backbone interact. energy: -0.226 local terms energy: -148.210255 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -46.204 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -428.001178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.001178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.545312 (E_RNA) where: Base-Base interactions energy: -296.611 where: short stacking energy: -131.533 Base-Backbone interact. energy: -0.159 local terms energy: -131.776080 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -40.156 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: 5, replica: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -428.649675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.649675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.197433 (E_RNA) where: Base-Base interactions energy: -297.516 where: short stacking energy: -115.813 Base-Backbone interact. energy: -0.699 local terms energy: -132.981751 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -42.634 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -422.577362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.577362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.732524 (E_RNA) where: Base-Base interactions energy: -289.407 where: short stacking energy: -135.668 Base-Backbone interact. energy: -0.183 local terms energy: -135.142308 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -39.094 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -415.939709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.939709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.197468 (E_RNA) where: Base-Base interactions energy: -291.752 where: short stacking energy: -128.225 Base-Backbone interact. energy: -0.423 local terms energy: -126.022623 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -40.360 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: 8, replica: 9 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -407.651624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.651624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.757521 (E_RNA) where: Base-Base interactions energy: -283.681 where: short stacking energy: -127.171 Base-Backbone interact. energy: -0.162 local terms energy: -123.914267 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -34.977 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -372.926116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.926116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.437418 (E_RNA) where: Base-Base interactions energy: -258.079 where: short stacking energy: -120.887 Base-Backbone interact. energy: -0.066 local terms energy: -115.292266 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -33.992 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: 3 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -371.398269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.398269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.782020 (E_RNA) where: Base-Base interactions energy: -254.160 where: short stacking energy: -115.589 Base-Backbone interact. energy: -0.073 local terms energy: -117.549081 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -32.938 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: 1, replica: 2 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -459.768072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.768072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.512380 (E_RNA) where: Base-Base interactions energy: -306.991 where: short stacking energy: -146.348 Base-Backbone interact. energy: -0.028 local terms energy: -154.493248 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -41.578 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -465.551038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.551038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.902217 (E_RNA) where: Base-Base interactions energy: -319.670 where: short stacking energy: -147.052 Base-Backbone interact. energy: -0.009 local terms energy: -146.223316 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -45.782 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -458.431126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.431126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.878142 (E_RNA) where: Base-Base interactions energy: -303.572 where: short stacking energy: -138.459 Base-Backbone interact. energy: -0.405 local terms energy: -154.901299 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -47.159 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: 4, replica: 1 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -438.975603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.975603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.767858 (E_RNA) where: Base-Base interactions energy: -298.783 where: short stacking energy: -138.455 Base-Backbone interact. energy: -0.023 local terms energy: -140.961666 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -42.945 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -444.099441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.099441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.118058 (E_RNA) where: Base-Base interactions energy: -314.337 where: short stacking energy: -142.989 Base-Backbone interact. energy: -0.066 local terms energy: -131.714610 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -10.154 tors. eta vs tors. theta energy: -45.408 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -430.449948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.449948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.139709 (E_RNA) where: Base-Base interactions energy: -293.649 where: short stacking energy: -134.852 Base-Backbone interact. energy: -0.524 local terms energy: -136.966105 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -39.328 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -400.606062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.606062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.885353 (E_RNA) where: Base-Base interactions energy: -279.370 where: short stacking energy: -127.187 Base-Backbone interact. energy: -0.071 local terms energy: -121.444342 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -35.890 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: 7 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -398.813469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.813469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.884594 (E_RNA) where: Base-Base interactions energy: -273.866 where: short stacking energy: -121.121 Base-Backbone interact. energy: -0.255 local terms energy: -124.763456 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -39.803 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: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -404.915875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.915875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.355717 (E_RNA) where: Base-Base interactions energy: -286.376 where: short stacking energy: -121.050 Base-Backbone interact. energy: -0.790 local terms energy: -118.189988 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -33.948 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: 10, replica: 8 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -364.997200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.997200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.352578 (E_RNA) where: Base-Base interactions energy: -248.381 where: short stacking energy: -113.565 Base-Backbone interact. energy: -0.207 local terms energy: -118.764420 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -36.131 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -476.109174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.109174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.025298 (E_RNA) where: Base-Base interactions energy: -312.879 where: short stacking energy: -151.197 Base-Backbone interact. energy: -0.021 local terms energy: -165.124498 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -30.215 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -454.899382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.899382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.310839 (E_RNA) where: Base-Base interactions energy: -313.983 where: short stacking energy: -139.199 Base-Backbone interact. energy: -0.006 local terms energy: -141.321879 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -44.870 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: 3, replica: 10 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -446.783015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.783015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.609220 (E_RNA) where: Base-Base interactions energy: -298.623 where: short stacking energy: -141.075 Base-Backbone interact. energy: -0.003 local terms energy: -149.983379 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -46.414 Dist. restrs. and SS energy: 1.826 (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: 355 Temperature: 1.050000 Total energy: -453.868593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.868593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.385381 (E_RNA) where: Base-Base interactions energy: -309.198 where: short stacking energy: -141.918 Base-Backbone interact. energy: -0.042 local terms energy: -146.144932 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -43.413 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -438.835406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.835406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.003674 (E_RNA) where: Base-Base interactions energy: -300.889 where: short stacking energy: -146.774 Base-Backbone interact. energy: -0.645 local terms energy: -139.468942 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -40.411 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -415.682745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.682745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.456524 (E_RNA) where: Base-Base interactions energy: -284.717 where: short stacking energy: -122.212 Base-Backbone interact. energy: -0.712 local terms energy: -132.027738 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -36.179 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: 7, replica: 9 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -425.491825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.491825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.682095 (E_RNA) where: Base-Base interactions energy: -284.010 where: short stacking energy: -136.416 Base-Backbone interact. energy: -0.437 local terms energy: -141.235258 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -43.169 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -370.855750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.855750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.484953 (E_RNA) where: Base-Base interactions energy: -239.315 where: short stacking energy: -117.052 Base-Backbone interact. energy: -0.243 local terms energy: -131.927680 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -33.846 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: 355 Temperature: 1.300000 Total energy: -404.354128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.354128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.708946 (E_RNA) where: Base-Base interactions energy: -271.197 where: short stacking energy: -126.471 Base-Backbone interact. energy: -0.001 local terms energy: -133.511767 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -37.629 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -342.231614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.231614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.048258 (E_RNA) where: Base-Base interactions energy: -235.153 where: short stacking energy: -117.381 Base-Backbone interact. energy: -0.303 local terms energy: -107.591972 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -22.062 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -31.301 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: 6 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -459.867035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.867035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.086772 (E_RNA) where: Base-Base interactions energy: -307.262 where: short stacking energy: -150.182 Base-Backbone interact. energy: -0.006 local terms energy: -152.819069 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -45.481 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: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -466.878611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.878611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.337247 (E_RNA) where: Base-Base interactions energy: -307.332 where: short stacking energy: -145.643 Base-Backbone interact. energy: -0.064 local terms energy: -160.941697 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -48.316 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: 3, replica: 10 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -457.615152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.615152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.032806 (E_RNA) where: Base-Base interactions energy: -308.354 where: short stacking energy: -145.765 Base-Backbone interact. energy: 0.753 local terms energy: -152.431469 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -45.206 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -436.848226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.848226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.113999 (E_RNA) where: Base-Base interactions energy: -296.411 where: short stacking energy: -139.098 Base-Backbone interact. energy: -0.166 local terms energy: -140.536344 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -39.983 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -436.761487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.761487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.257087 (E_RNA) where: Base-Base interactions energy: -299.393 where: short stacking energy: -134.799 Base-Backbone interact. energy: -0.798 local terms energy: -137.066086 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -39.750 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: 1 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -427.098487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.098487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.188439 (E_RNA) where: Base-Base interactions energy: -289.516 where: short stacking energy: -128.817 Base-Backbone interact. energy: -0.292 local terms energy: -140.380550 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -40.548 Dist. restrs. and SS energy: 3.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -416.668260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.668260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.466276 (E_RNA) where: Base-Base interactions energy: -279.749 where: short stacking energy: -123.771 Base-Backbone interact. energy: 0.132 local terms energy: -138.848995 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -43.018 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: 3 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -363.105409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.105409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.299269 (E_RNA) where: Base-Base interactions energy: -243.183 where: short stacking energy: -112.086 Base-Backbone interact. energy: -0.221 local terms energy: -122.894624 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -8.498 tors. eta vs tors. theta energy: -36.101 Dist. restrs. and SS energy: 3.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -352.097712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.097712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.330251 (E_RNA) where: Base-Base interactions energy: -231.896 where: short stacking energy: -99.516 Base-Backbone interact. energy: -0.397 local terms energy: -120.037854 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -28.642 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: 7 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -362.960038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.960038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.453371 (E_RNA) where: Base-Base interactions energy: -255.035 where: short stacking energy: -115.835 Base-Backbone interact. energy: -0.811 local terms energy: -109.607202 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -26.974 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -468.554584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.554584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.647156 (E_RNA) where: Base-Base interactions energy: -314.129 where: short stacking energy: -146.178 Base-Backbone interact. energy: -0.048 local terms energy: -154.470562 where: bonds (distance) C4'-P energy: -30.741 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -45.454 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: 10 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -454.342327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.342327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.817023 (E_RNA) where: Base-Base interactions energy: -313.415 where: short stacking energy: -142.310 Base-Backbone interact. energy: -0.031 local terms energy: -142.371012 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -46.858 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -446.704768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.704768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.888454 (E_RNA) where: Base-Base interactions energy: -312.288 where: short stacking energy: -137.784 Base-Backbone interact. energy: -0.293 local terms energy: -134.307604 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -39.934 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -450.063332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.063332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.022056 (E_RNA) where: Base-Base interactions energy: -307.750 where: short stacking energy: -139.660 Base-Backbone interact. energy: -0.168 local terms energy: -144.103847 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -42.659 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -420.247748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.247748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.303722 (E_RNA) where: Base-Base interactions energy: -294.031 where: short stacking energy: -133.573 Base-Backbone interact. energy: -0.444 local terms energy: -125.828795 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -41.766 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -424.002445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.002445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.160638 (E_RNA) where: Base-Base interactions energy: -281.700 where: short stacking energy: -135.560 Base-Backbone interact. energy: -0.087 local terms energy: -142.373103 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -44.472 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: 1 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -391.083437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.083437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.771913 (E_RNA) where: Base-Base interactions energy: -261.022 where: short stacking energy: -107.799 Base-Backbone interact. energy: -0.626 local terms energy: -130.124813 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -33.909 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -361.486890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.486890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.792579 (E_RNA) where: Base-Base interactions energy: -247.522 where: short stacking energy: -111.356 Base-Backbone interact. energy: -0.700 local terms energy: -113.570286 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -30.752 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: 9, replica: 3 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -359.114415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.114415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.752011 (E_RNA) where: Base-Base interactions energy: -239.923 where: short stacking energy: -103.398 Base-Backbone interact. energy: -0.505 local terms energy: -120.324550 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -29.171 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -340.700999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.700999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.774381 (E_RNA) where: Base-Base interactions energy: -236.230 where: short stacking energy: -110.209 Base-Backbone interact. energy: -0.044 local terms energy: -104.500686 where: bonds (distance) C4'-P energy: -15.132 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -30.351 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -477.075745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.075745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.172656 (E_RNA) where: Base-Base interactions energy: -321.323 where: short stacking energy: -144.834 Base-Backbone interact. energy: -0.188 local terms energy: -155.662217 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -46.904 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: 10 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -462.040486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.040486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.115135 (E_RNA) where: Base-Base interactions energy: -316.572 where: short stacking energy: -149.352 Base-Backbone interact. energy: -0.280 local terms energy: -145.263104 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -43.953 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: 358 Temperature: 1.000000 Total energy: -450.118594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.118594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.199956 (E_RNA) where: Base-Base interactions energy: -318.647 where: short stacking energy: -144.833 Base-Backbone interact. energy: -0.025 local terms energy: -133.528860 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -43.544 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -439.836811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.836811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.981819 (E_RNA) where: Base-Base interactions energy: -311.068 where: short stacking energy: -135.080 Base-Backbone interact. energy: -0.485 local terms energy: -128.429064 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -36.180 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -437.019475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.019475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.398151 (E_RNA) where: Base-Base interactions energy: -298.029 where: short stacking energy: -136.765 Base-Backbone interact. energy: -0.250 local terms energy: -139.118822 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -44.843 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -432.685658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.685658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.031030 (E_RNA) where: Base-Base interactions energy: -304.395 where: short stacking energy: -138.104 Base-Backbone interact. energy: 0.244 local terms energy: -128.879559 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -38.551 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: 7, replica: 1 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -374.824587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.824587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.949156 (E_RNA) where: Base-Base interactions energy: -259.906 where: short stacking energy: -123.603 Base-Backbone interact. energy: -0.809 local terms energy: -114.234312 where: bonds (distance) C4'-P energy: -11.241 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -18.883 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -39.696 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: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -385.037109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.037109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.156363 (E_RNA) where: Base-Base interactions energy: -261.572 where: short stacking energy: -107.592 Base-Backbone interact. energy: 0.268 local terms energy: -123.852360 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -10.349 tors. eta vs tors. theta energy: -32.659 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -359.030443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.030443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.155538 (E_RNA) where: Base-Base interactions energy: -246.230 where: short stacking energy: -113.415 Base-Backbone interact. energy: -0.502 local terms energy: -112.423213 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -19.735 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -32.044 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -371.990846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.990846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.369179 (E_RNA) where: Base-Base interactions energy: -249.152 where: short stacking energy: -103.182 Base-Backbone interact. energy: -0.509 local terms energy: -122.708276 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -27.011 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -469.968153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.968153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.071398 (E_RNA) where: Base-Base interactions energy: -319.546 where: short stacking energy: -144.436 Base-Backbone interact. energy: -0.075 local terms energy: -150.451026 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -42.268 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: 359 Temperature: 0.950000 Total energy: -454.719042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.719042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.116306 (E_RNA) where: Base-Base interactions energy: -312.642 where: short stacking energy: -145.222 Base-Backbone interact. energy: -0.297 local terms energy: -142.178114 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -43.891 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: 3, replica: 4 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -460.930937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.930937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.209340 (E_RNA) where: Base-Base interactions energy: -317.288 where: short stacking energy: -133.801 Base-Backbone interact. energy: -0.204 local terms energy: -143.717679 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -42.971 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -449.110723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.110723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.270992 (E_RNA) where: Base-Base interactions energy: -307.916 where: short stacking energy: -150.392 Base-Backbone interact. energy: -0.046 local terms energy: -141.308923 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -45.047 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: 359 Temperature: 1.100000 Total energy: -433.188055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.188055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.203604 (E_RNA) where: Base-Base interactions energy: -291.493 where: short stacking energy: -136.576 Base-Backbone interact. energy: -0.014 local terms energy: -141.696199 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -44.711 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -401.548964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.548964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.753012 (E_RNA) where: Base-Base interactions energy: -266.066 where: short stacking energy: -122.896 Base-Backbone interact. energy: 0.651 local terms energy: -136.337789 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -44.739 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: 7, replica: 1 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -402.483317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.483317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.582087 (E_RNA) where: Base-Base interactions energy: -267.829 where: short stacking energy: -138.202 Base-Backbone interact. energy: -0.067 local terms energy: -134.686017 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -39.314 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: 359 Temperature: 1.250000 Total energy: -368.104576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.104576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.458406 (E_RNA) where: Base-Base interactions energy: -248.177 where: short stacking energy: -112.473 Base-Backbone interact. energy: -0.500 local terms energy: -119.781314 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -26.717 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -367.489323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.489323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.100580 (E_RNA) where: Base-Base interactions energy: -249.400 where: short stacking energy: -111.748 Base-Backbone interact. energy: -0.103 local terms energy: -118.597726 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -36.958 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: 10, replica: 3 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -372.171588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.171588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.308712 (E_RNA) where: Base-Base interactions energy: -245.162 where: short stacking energy: -115.704 Base-Backbone interact. energy: -0.216 local terms energy: -126.931151 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -35.635 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: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -475.809909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.809909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.950632 (E_RNA) where: Base-Base interactions energy: -332.236 where: short stacking energy: -150.159 Base-Backbone interact. energy: -0.054 local terms energy: -143.660114 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -41.312 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: 10 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -446.944476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.944476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.246571 (E_RNA) where: Base-Base interactions energy: -298.132 where: short stacking energy: -130.964 Base-Backbone interact. energy: -0.117 local terms energy: -148.997376 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -39.417 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: 4 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -460.326576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.326576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.464597 (E_RNA) where: Base-Base interactions energy: -308.013 where: short stacking energy: -136.387 Base-Backbone interact. energy: -1.361 local terms energy: -151.090834 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -44.131 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: 4, replica: 9 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -445.687193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.687193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.006851 (E_RNA) where: Base-Base interactions energy: -306.069 where: short stacking energy: -144.264 Base-Backbone interact. energy: 0.370 local terms energy: -140.307832 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -43.649 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: 5, replica: 2 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -422.930115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.930115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.039567 (E_RNA) where: Base-Base interactions energy: -298.085 where: short stacking energy: -131.102 Base-Backbone interact. energy: -0.159 local terms energy: -124.795530 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -36.477 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: 5 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -400.315823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.315823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.739942 (E_RNA) where: Base-Base interactions energy: -267.288 where: short stacking energy: -122.309 Base-Backbone interact. energy: -1.330 local terms energy: -133.121754 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -15.925 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -39.240 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: 7, replica: 8 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -402.223949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.223949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.821520 (E_RNA) where: Base-Base interactions energy: -281.121 where: short stacking energy: -128.941 Base-Backbone interact. energy: -1.210 local terms energy: -120.489788 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -22.370 flat angles P-C4'-P energy: -7.574 tors. eta vs tors. theta energy: -39.005 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: 8, replica: 1 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -372.169308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.169308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.461370 (E_RNA) where: Base-Base interactions energy: -241.314 where: short stacking energy: -106.676 Base-Backbone interact. energy: -1.157 local terms energy: -129.990393 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -26.808 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: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -375.699056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.699056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.822116 (E_RNA) where: Base-Base interactions energy: -255.203 where: short stacking energy: -101.380 Base-Backbone interact. energy: -0.956 local terms energy: -120.663528 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -34.742 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -343.488757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.488757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.869663 (E_RNA) where: Base-Base interactions energy: -238.956 where: short stacking energy: -110.452 Base-Backbone interact. energy: -0.828 local terms energy: -104.085853 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -27.580 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: 1, replica: 6 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -468.260427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.260427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.416232 (E_RNA) where: Base-Base interactions energy: -324.950 where: short stacking energy: -150.819 Base-Backbone interact. energy: -0.018 local terms energy: -143.448575 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -43.604 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -463.742061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.742061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.051513 (E_RNA) where: Base-Base interactions energy: -315.624 where: short stacking energy: -135.978 Base-Backbone interact. energy: -0.681 local terms energy: -147.746889 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -42.877 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -448.395281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.395281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.542331 (E_RNA) where: Base-Base interactions energy: -311.750 where: short stacking energy: -143.261 Base-Backbone interact. energy: -0.947 local terms energy: -135.845444 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -40.319 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: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -432.783326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.783326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.317145 (E_RNA) where: Base-Base interactions energy: -288.450 where: short stacking energy: -132.013 Base-Backbone interact. energy: 0.686 local terms energy: -145.552514 where: bonds (distance) C4'-P energy: -29.690 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -40.905 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: 5, replica: 9 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -429.816603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.816603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.916887 (E_RNA) where: Base-Base interactions energy: -295.271 where: short stacking energy: -145.644 Base-Backbone interact. energy: -0.005 local terms energy: -134.640882 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -44.038 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: 361 Temperature: 1.150000 Total energy: -415.361133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.361133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.503414 (E_RNA) where: Base-Base interactions energy: -275.796 where: short stacking energy: -126.030 Base-Backbone interact. energy: -0.879 local terms energy: -138.828491 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -38.388 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: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -375.929332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.929332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.402404 (E_RNA) where: Base-Base interactions energy: -262.692 where: short stacking energy: -102.797 Base-Backbone interact. energy: -0.424 local terms energy: -116.285920 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -17.932 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -32.501 Dist. restrs. and SS energy: 3.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -426.650535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.650535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.978371 (E_RNA) where: Base-Base interactions energy: -299.771 where: short stacking energy: -132.873 Base-Backbone interact. energy: -0.454 local terms energy: -126.753084 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -40.413 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: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -358.923378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.923378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.689732 (E_RNA) where: Base-Base interactions energy: -239.144 where: short stacking energy: -107.328 Base-Backbone interact. energy: -0.069 local terms energy: -122.477103 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -22.447 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -31.506 Dist. restrs. and SS energy: 2.766 (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: 7 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -357.140011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.140011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.357527 (E_RNA) where: Base-Base interactions energy: -238.398 where: short stacking energy: -101.892 Base-Backbone interact. energy: -0.953 local terms energy: -118.006188 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -26.619 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: 4 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -468.156637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.156637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.378346 (E_RNA) where: Base-Base interactions energy: -322.111 where: short stacking energy: -140.417 Base-Backbone interact. energy: -0.185 local terms energy: -146.081759 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -43.123 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: 6 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -459.389632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.389632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.482399 (E_RNA) where: Base-Base interactions energy: -312.445 where: short stacking energy: -142.567 Base-Backbone interact. energy: -0.253 local terms energy: -147.784607 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -42.606 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -451.967266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.967266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.160959 (E_RNA) where: Base-Base interactions energy: -315.138 where: short stacking energy: -137.371 Base-Backbone interact. energy: -0.374 local terms energy: -136.648092 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -40.999 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -446.518106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.518106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.598026 (E_RNA) where: Base-Base interactions energy: -305.191 where: short stacking energy: -141.410 Base-Backbone interact. energy: -0.229 local terms energy: -141.177432 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -41.410 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: 362 Temperature: 1.100000 Total energy: -450.553171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.553171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.753682 (E_RNA) where: Base-Base interactions energy: -302.037 where: short stacking energy: -141.015 Base-Backbone interact. energy: -0.236 local terms energy: -148.480770 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -42.692 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -425.820803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.820803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.189761 (E_RNA) where: Base-Base interactions energy: -294.009 where: short stacking energy: -132.743 Base-Backbone interact. energy: -0.729 local terms energy: -131.451031 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -42.098 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -395.787503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.787503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.907639 (E_RNA) where: Base-Base interactions energy: -266.902 where: short stacking energy: -115.513 Base-Backbone interact. energy: -0.403 local terms energy: -128.602909 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -31.263 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -362.715864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.715864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.680410 (E_RNA) where: Base-Base interactions energy: -258.291 where: short stacking energy: -113.983 Base-Backbone interact. energy: -0.728 local terms energy: -104.662219 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -20.508 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -30.658 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: 7 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -371.193198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.193198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.716940 (E_RNA) where: Base-Base interactions energy: -252.776 where: short stacking energy: -126.887 Base-Backbone interact. energy: -0.647 local terms energy: -118.294138 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -28.226 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: 10, replica: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -356.259145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.259145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.076423 (E_RNA) where: Base-Base interactions energy: -237.762 where: short stacking energy: -101.029 Base-Backbone interact. energy: -0.557 local terms energy: -118.757631 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -27.012 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: 363 Temperature: 0.900000 Total energy: -469.887813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.887813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.107546 (E_RNA) where: Base-Base interactions energy: -329.695 where: short stacking energy: -147.839 Base-Backbone interact. energy: -0.140 local terms energy: -140.273033 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -43.040 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: 6 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -463.247658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.247658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.512721 (E_RNA) where: Base-Base interactions energy: -325.317 where: short stacking energy: -138.464 Base-Backbone interact. energy: 2.184 local terms energy: -141.380247 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -44.078 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -463.272049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.272049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.009206 (E_RNA) where: Base-Base interactions energy: -314.095 where: short stacking energy: -130.197 Base-Backbone interact. energy: 1.134 local terms energy: -151.048270 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -41.739 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: 4, replica: 9 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -454.307337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.307337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.450420 (E_RNA) where: Base-Base interactions energy: -326.321 where: short stacking energy: -135.433 Base-Backbone interact. energy: -0.550 local terms energy: -127.579504 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -33.770 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -438.304798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.304798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.483424 (E_RNA) where: Base-Base interactions energy: -293.658 where: short stacking energy: -147.248 Base-Backbone interact. energy: -0.008 local terms energy: -144.817813 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -44.674 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: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -400.561085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.561085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.883738 (E_RNA) where: Base-Base interactions energy: -278.707 where: short stacking energy: -123.882 Base-Backbone interact. energy: -0.337 local terms energy: -121.840201 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -36.816 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: 8 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -408.191201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.191201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.392449 (E_RNA) where: Base-Base interactions energy: -277.351 where: short stacking energy: -143.184 Base-Backbone interact. energy: -0.301 local terms energy: -130.740406 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -36.821 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: 8, replica: 7 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -365.579280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.579280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.762353 (E_RNA) where: Base-Base interactions energy: -247.707 where: short stacking energy: -117.378 Base-Backbone interact. energy: -0.082 local terms energy: -117.973216 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -36.061 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: 5 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -351.810112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.810112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.840135 (E_RNA) where: Base-Base interactions energy: -239.733 where: short stacking energy: -115.782 Base-Backbone interact. energy: -0.198 local terms energy: -111.908571 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -16.296 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -30.137 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -356.930087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.930087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.343928 (E_RNA) where: Base-Base interactions energy: -240.995 where: short stacking energy: -112.837 Base-Backbone interact. energy: -0.050 local terms energy: -116.299440 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -32.839 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -469.026454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.026454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.326588 (E_RNA) where: Base-Base interactions energy: -323.762 where: short stacking energy: -137.679 Base-Backbone interact. energy: -0.357 local terms energy: -145.207697 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -40.753 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: 4 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -465.408026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.408026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.702845 (E_RNA) where: Base-Base interactions energy: -312.164 where: short stacking energy: -145.228 Base-Backbone interact. energy: -0.404 local terms energy: -153.134409 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -45.716 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: 10 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -465.264797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.264797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.288379 (E_RNA) where: Base-Base interactions energy: -317.172 where: short stacking energy: -132.916 Base-Backbone interact. energy: -0.080 local terms energy: -149.036566 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -40.725 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: 4, replica: 9 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -460.406306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.406306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.448734 (E_RNA) where: Base-Base interactions energy: -320.618 where: short stacking energy: -134.423 Base-Backbone interact. energy: -0.113 local terms energy: -139.717834 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -40.155 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -446.628457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.628457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.413955 (E_RNA) where: Base-Base interactions energy: -294.276 where: short stacking energy: -141.328 Base-Backbone interact. energy: -0.613 local terms energy: -153.525357 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -47.438 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: 6, replica: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -411.959044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.959044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.108563 (E_RNA) where: Base-Base interactions energy: -285.527 where: short stacking energy: -133.670 Base-Backbone interact. energy: 0.585 local terms energy: -127.166526 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -16.832 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -40.011 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -375.697010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.697010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.442501 (E_RNA) where: Base-Base interactions energy: -259.635 where: short stacking energy: -122.230 Base-Backbone interact. energy: -0.132 local terms energy: -116.676141 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -34.228 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: 8, replica: 7 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -372.999975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.999975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.339331 (E_RNA) where: Base-Base interactions energy: -260.265 where: short stacking energy: -118.579 Base-Backbone interact. energy: -0.303 local terms energy: -112.771153 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -34.736 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -351.677938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.677938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.136838 (E_RNA) where: Base-Base interactions energy: -224.941 where: short stacking energy: -98.685 Base-Backbone interact. energy: -0.715 local terms energy: -126.480860 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -28.003 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: 10, replica: 5 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -347.168189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.168189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.146111 (E_RNA) where: Base-Base interactions energy: -226.529 where: short stacking energy: -105.433 Base-Backbone interact. energy: -0.844 local terms energy: -120.773275 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -32.496 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -468.820380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.820380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.476784 (E_RNA) where: Base-Base interactions energy: -322.957 where: short stacking energy: -134.116 Base-Backbone interact. energy: -0.474 local terms energy: -147.046551 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -40.370 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -451.837523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.837523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.999593 (E_RNA) where: Base-Base interactions energy: -308.561 where: short stacking energy: -140.838 Base-Backbone interact. energy: -1.265 local terms energy: -143.173885 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -40.290 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: 3, replica: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -453.178101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.178101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.555025 (E_RNA) where: Base-Base interactions energy: -299.171 where: short stacking energy: -139.740 Base-Backbone interact. energy: -0.123 local terms energy: -154.261560 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -45.742 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -461.266084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.266084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.439146 (E_RNA) where: Base-Base interactions energy: -312.896 where: short stacking energy: -134.920 Base-Backbone interact. energy: -0.383 local terms energy: -148.159665 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -43.055 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: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -408.865431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.865431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.584563 (E_RNA) where: Base-Base interactions energy: -277.386 where: short stacking energy: -130.672 Base-Backbone interact. energy: -1.156 local terms energy: -131.042927 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -37.255 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: 6, replica: 8 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -403.234930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.234930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.260838 (E_RNA) where: Base-Base interactions energy: -277.301 where: short stacking energy: -119.331 Base-Backbone interact. energy: -0.134 local terms energy: -126.825717 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -34.934 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: 7, replica: 3 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -404.977187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.977187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.112662 (E_RNA) where: Base-Base interactions energy: -261.430 where: short stacking energy: -122.574 Base-Backbone interact. energy: -0.816 local terms energy: -142.866653 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -38.750 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: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -377.215427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.215427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.858742 (E_RNA) where: Base-Base interactions energy: -253.676 where: short stacking energy: -108.107 Base-Backbone interact. energy: 1.274 local terms energy: -125.457100 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -32.382 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: 9, replica: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -395.681078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.681078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.883755 (E_RNA) where: Base-Base interactions energy: -264.439 where: short stacking energy: -107.447 Base-Backbone interact. energy: -0.069 local terms energy: -131.375210 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -35.360 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -348.946753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.946753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.190114 (E_RNA) where: Base-Base interactions energy: -227.606 where: short stacking energy: -104.191 Base-Backbone interact. energy: 0.542 local terms energy: -122.126842 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -31.344 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: 6 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -464.497061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.497061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.285503 (E_RNA) where: Base-Base interactions energy: -322.411 where: short stacking energy: -134.069 Base-Backbone interact. energy: 0.220 local terms energy: -144.094423 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -39.870 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -453.648056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.648056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.765742 (E_RNA) where: Base-Base interactions energy: -306.705 where: short stacking energy: -144.736 Base-Backbone interact. energy: -0.078 local terms energy: -146.982760 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -43.341 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: 4 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -459.864303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.864303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.054245 (E_RNA) where: Base-Base interactions energy: -309.320 where: short stacking energy: -140.122 Base-Backbone interact. energy: -0.311 local terms energy: -150.422894 where: bonds (distance) C4'-P energy: -30.012 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -43.228 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: 9 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -453.419839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.419839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.855149 (E_RNA) where: Base-Base interactions energy: -316.783 where: short stacking energy: -135.021 Base-Backbone interact. energy: -0.466 local terms energy: -136.605878 where: bonds (distance) C4'-P energy: -15.268 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -39.002 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: 5, replica: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -406.307735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.307735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.626799 (E_RNA) where: Base-Base interactions energy: -264.867 where: short stacking energy: -123.487 Base-Backbone interact. energy: -0.282 local terms energy: -141.478535 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -33.955 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -385.504677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.504677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.746690 (E_RNA) where: Base-Base interactions energy: -261.987 where: short stacking energy: -124.829 Base-Backbone interact. energy: -0.060 local terms energy: -124.699702 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -32.662 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: 7, replica: 7 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -385.996584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.996584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.608102 (E_RNA) where: Base-Base interactions energy: -260.063 where: short stacking energy: -114.850 Base-Backbone interact. energy: 0.453 local terms energy: -126.997513 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -32.464 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: 3 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -383.034580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.034580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.880777 (E_RNA) where: Base-Base interactions energy: -255.658 where: short stacking energy: -117.093 Base-Backbone interact. energy: -0.010 local terms energy: -128.213424 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -30.733 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -354.824405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.824405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.048459 (E_RNA) where: Base-Base interactions energy: -236.916 where: short stacking energy: -105.778 Base-Backbone interact. energy: -0.008 local terms energy: -118.125050 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -32.098 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: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -383.603681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.603681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.787440 (E_RNA) where: Base-Base interactions energy: -255.007 where: short stacking energy: -116.493 Base-Backbone interact. energy: -0.284 local terms energy: -128.496792 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -30.191 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: 6 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -465.452644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.452644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.648786 (E_RNA) where: Base-Base interactions energy: -325.721 where: short stacking energy: -138.229 Base-Backbone interact. energy: -0.095 local terms energy: -141.832461 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -41.970 Dist. restrs. and SS energy: 2.196 (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: 10 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -457.164141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.164141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.399916 (E_RNA) where: Base-Base interactions energy: -310.155 where: short stacking energy: -137.497 Base-Backbone interact. energy: -0.049 local terms energy: -147.195128 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -38.418 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: 4 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -461.925734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.925734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.345183 (E_RNA) where: Base-Base interactions energy: -318.406 where: short stacking energy: -139.481 Base-Backbone interact. energy: -0.068 local terms energy: -144.871870 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -41.654 Dist. restrs. and SS energy: 1.419 (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: 9 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -446.547230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.547230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.851017 (E_RNA) where: Base-Base interactions energy: -301.788 where: short stacking energy: -140.252 Base-Backbone interact. energy: 1.619 local terms energy: -146.681719 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -42.947 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -396.492800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.492800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.873369 (E_RNA) where: Base-Base interactions energy: -263.758 where: short stacking energy: -121.093 Base-Backbone interact. energy: -0.131 local terms energy: -132.984138 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -37.326 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: 7 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -399.744019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.744019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.111688 (E_RNA) where: Base-Base interactions energy: -253.988 where: short stacking energy: -121.374 Base-Backbone interact. energy: -0.332 local terms energy: -145.792093 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -33.225 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: 7, replica: 8 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -378.686666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.686666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.676017 (E_RNA) where: Base-Base interactions energy: -257.926 where: short stacking energy: -115.287 Base-Backbone interact. energy: -0.432 local terms energy: -122.318309 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -29.922 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -384.940130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.940130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.249201 (E_RNA) where: Base-Base interactions energy: -259.225 where: short stacking energy: -108.533 Base-Backbone interact. energy: -0.057 local terms energy: -125.966911 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -29.960 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -375.977918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.977918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.489361 (E_RNA) where: Base-Base interactions energy: -251.348 where: short stacking energy: -126.572 Base-Backbone interact. energy: -0.106 local terms energy: -127.034687 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -37.050 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -381.467849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.467849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.149102 (E_RNA) where: Base-Base interactions energy: -258.316 where: short stacking energy: -109.116 Base-Backbone interact. energy: -0.414 local terms energy: -125.419917 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -36.642 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: 1, replica: 10 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -469.401227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.401227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.619905 (E_RNA) where: Base-Base interactions energy: -321.738 where: short stacking energy: -137.642 Base-Backbone interact. energy: -0.912 local terms energy: -147.970165 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -39.653 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -463.567151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.567151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.177787 (E_RNA) where: Base-Base interactions energy: -318.295 where: short stacking energy: -132.234 Base-Backbone interact. energy: -0.254 local terms energy: -146.628242 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -43.423 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -444.551436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.551436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.659925 (E_RNA) where: Base-Base interactions energy: -300.692 where: short stacking energy: -133.527 Base-Backbone interact. energy: -0.331 local terms energy: -144.636940 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -41.098 Dist. restrs. and SS energy: 1.108 (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: 9 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -421.676810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.676810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.852229 (E_RNA) where: Base-Base interactions energy: -276.410 where: short stacking energy: -127.853 Base-Backbone interact. energy: -0.099 local terms energy: -145.342615 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -41.605 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: 2 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -414.512476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.512476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.777068 (E_RNA) where: Base-Base interactions energy: -276.646 where: short stacking energy: -131.168 Base-Backbone interact. energy: -0.080 local terms energy: -138.050848 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -36.823 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: 6, replica: 7 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -383.989693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.989693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.380605 (E_RNA) where: Base-Base interactions energy: -256.895 where: short stacking energy: -116.022 Base-Backbone interact. energy: -0.403 local terms energy: -127.083249 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -33.083 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: 8 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -376.021266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.021266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.216668 (E_RNA) where: Base-Base interactions energy: -251.025 where: short stacking energy: -119.826 Base-Backbone interact. energy: -0.454 local terms energy: -124.737752 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -34.509 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: 3 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -391.359813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.359813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.925851 (E_RNA) where: Base-Base interactions energy: -267.601 where: short stacking energy: -122.160 Base-Backbone interact. energy: -0.046 local terms energy: -124.278829 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -36.828 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: 5 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -363.802354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.802354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.125979 (E_RNA) where: Base-Base interactions energy: -248.398 where: short stacking energy: -102.040 Base-Backbone interact. energy: -0.514 local terms energy: -115.213653 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -18.832 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: -31.172 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: 1 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -352.378046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.378046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.459466 (E_RNA) where: Base-Base interactions energy: -245.324 where: short stacking energy: -96.728 Base-Backbone interact. energy: -0.153 local terms energy: -106.983364 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -23.967 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -466.282061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.282061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.783262 (E_RNA) where: Base-Base interactions energy: -319.638 where: short stacking energy: -130.506 Base-Backbone interact. energy: -0.107 local terms energy: -148.037862 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -41.165 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: 2, replica: 6 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -464.798219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.798219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.855882 (E_RNA) where: Base-Base interactions energy: -319.622 where: short stacking energy: -130.944 Base-Backbone interact. energy: -0.438 local terms energy: -144.796582 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -39.207 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -456.155206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.155206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.622858 (E_RNA) where: Base-Base interactions energy: -310.316 where: short stacking energy: -145.586 Base-Backbone interact. energy: 1.289 local terms energy: -147.596404 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -45.342 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: 2 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -403.065782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.065782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.204651 (E_RNA) where: Base-Base interactions energy: -262.603 where: short stacking energy: -123.782 Base-Backbone interact. energy: -0.256 local terms energy: -140.345984 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -38.440 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: 9 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -431.985700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.985700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.949771 (E_RNA) where: Base-Base interactions energy: -304.941 where: short stacking energy: -130.974 Base-Backbone interact. energy: -0.553 local terms energy: -128.455526 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -38.118 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: 6, replica: 8 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -387.938781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.938781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.043578 (E_RNA) where: Base-Base interactions energy: -256.286 where: short stacking energy: -128.275 Base-Backbone interact. energy: -0.315 local terms energy: -131.443415 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -33.553 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: 369 Temperature: 1.200000 Total energy: -348.646442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.646442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.823044 (E_RNA) where: Base-Base interactions energy: -233.674 where: short stacking energy: -103.823 Base-Backbone interact. energy: 1.025 local terms energy: -116.174029 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -27.592 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: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -372.036693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.036693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.191752 (E_RNA) where: Base-Base interactions energy: -251.144 where: short stacking energy: -123.989 Base-Backbone interact. energy: -0.190 local terms energy: -120.857335 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -33.264 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -362.947707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.947707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.002578 (E_RNA) where: Base-Base interactions energy: -242.237 where: short stacking energy: -98.071 Base-Backbone interact. energy: -0.702 local terms energy: -120.063113 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -31.954 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -349.006294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.006294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.300519 (E_RNA) where: Base-Base interactions energy: -231.497 where: short stacking energy: -99.248 Base-Backbone interact. energy: 1.102 local terms energy: -118.905216 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -31.282 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: 6 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -474.616694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.616694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.806599 (E_RNA) where: Base-Base interactions energy: -321.805 where: short stacking energy: -135.582 Base-Backbone interact. energy: -0.233 local terms energy: -154.769080 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -41.288 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: 2, replica: 10 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -467.418736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.418736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.044473 (E_RNA) where: Base-Base interactions energy: -327.234 where: short stacking energy: -127.369 Base-Backbone interact. energy: 0.972 local terms energy: -142.782091 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -39.216 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -463.585147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.585147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.973061 (E_RNA) where: Base-Base interactions energy: -314.946 where: short stacking energy: -139.998 Base-Backbone interact. energy: -0.378 local terms energy: -149.648980 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -46.957 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: 2 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -386.416322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.416322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.869168 (E_RNA) where: Base-Base interactions energy: -264.272 where: short stacking energy: -116.434 Base-Backbone interact. energy: 0.025 local terms energy: -122.621470 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -34.226 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -401.377049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.377049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.554961 (E_RNA) where: Base-Base interactions energy: -264.671 where: short stacking energy: -126.134 Base-Backbone interact. energy: -0.011 local terms energy: -136.872833 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -38.211 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: 370 Temperature: 1.150000 Total energy: -419.682313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.682313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.361137 (E_RNA) where: Base-Base interactions energy: -283.787 where: short stacking energy: -115.616 Base-Backbone interact. energy: -0.033 local terms energy: -137.541138 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -37.449 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -384.197623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.197623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.351442 (E_RNA) where: Base-Base interactions energy: -251.278 where: short stacking energy: -119.732 Base-Backbone interact. energy: -0.981 local terms energy: -132.092336 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -35.516 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: 7 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -394.974172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.974172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.078312 (E_RNA) where: Base-Base interactions energy: -264.687 where: short stacking energy: -125.957 Base-Backbone interact. energy: -0.315 local terms energy: -130.076250 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -39.450 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: 9, replica: 1 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -357.558509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.558509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.558509 (E_RNA) where: Base-Base interactions energy: -242.381 where: short stacking energy: -121.407 Base-Backbone interact. energy: -0.228 local terms energy: -114.949356 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -18.124 flat angles C4'-P-C4' energy: -20.605 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -35.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -337.907168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.907168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.539553 (E_RNA) where: Base-Base interactions energy: -229.047 where: short stacking energy: -102.572 Base-Backbone interact. energy: -0.956 local terms energy: -108.536408 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -6.748 tors. eta vs tors. theta energy: -30.902 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -463.346195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.346195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.488080 (E_RNA) where: Base-Base interactions energy: -319.007 where: short stacking energy: -141.172 Base-Backbone interact. energy: -0.258 local terms energy: -144.223096 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -41.345 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: 10 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -458.715222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.715222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.773261 (E_RNA) where: Base-Base interactions energy: -322.308 where: short stacking energy: -134.914 Base-Backbone interact. energy: 0.384 local terms energy: -136.849610 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -38.373 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -449.472727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.472727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.893445 (E_RNA) where: Base-Base interactions energy: -306.674 where: short stacking energy: -145.268 Base-Backbone interact. energy: -0.025 local terms energy: -144.194470 where: bonds (distance) C4'-P energy: -32.018 bonds (distance) P-C4' energy: -16.338 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -44.409 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -412.833771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.833771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.890212 (E_RNA) where: Base-Base interactions energy: -270.278 where: short stacking energy: -126.614 Base-Backbone interact. energy: 0.627 local terms energy: -143.239079 where: bonds (distance) C4'-P energy: -30.734 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -37.908 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: 2 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -430.118229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.118229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.897252 (E_RNA) where: Base-Base interactions energy: -293.183 where: short stacking energy: -140.097 Base-Backbone interact. energy: -0.002 local terms energy: -137.712647 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -40.157 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: 6, replica: 9 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -428.495923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.495923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.995155 (E_RNA) where: Base-Base interactions energy: -289.228 where: short stacking energy: -136.417 Base-Backbone interact. energy: -0.141 local terms energy: -139.626098 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -41.826 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: 7, replica: 3 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -412.128410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.128410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.369573 (E_RNA) where: Base-Base interactions energy: -291.609 where: short stacking energy: -124.427 Base-Backbone interact. energy: -0.285 local terms energy: -120.476234 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -35.021 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: 7 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -382.761051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.761051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.172430 (E_RNA) where: Base-Base interactions energy: -255.467 where: short stacking energy: -115.362 Base-Backbone interact. energy: -0.599 local terms energy: -127.106180 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -35.829 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: 9, replica: 1 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -363.118145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.118145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.121318 (E_RNA) where: Base-Base interactions energy: -241.621 where: short stacking energy: -121.175 Base-Backbone interact. energy: 0.446 local terms energy: -123.945612 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -41.877 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: 10, replica: 5 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -328.528283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.528283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.972009 (E_RNA) where: Base-Base interactions energy: -231.474 where: short stacking energy: -103.116 Base-Backbone interact. energy: -1.052 local terms energy: -96.446408 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -17.450 flat angles C4'-P-C4' energy: -17.870 flat angles P-C4'-P energy: -9.561 tors. eta vs tors. theta energy: -26.753 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: 10 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -473.885921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.885921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.323565 (E_RNA) where: Base-Base interactions energy: -330.331 where: short stacking energy: -138.746 Base-Backbone interact. energy: -0.362 local terms energy: -144.630998 where: bonds (distance) C4'-P energy: -31.408 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -41.647 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -459.346501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.346501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.405898 (E_RNA) where: Base-Base interactions energy: -311.605 where: short stacking energy: -138.128 Base-Backbone interact. energy: -0.504 local terms energy: -147.297788 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -41.211 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: 372 Temperature: 1.000000 Total energy: -453.288353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.288353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.315435 (E_RNA) where: Base-Base interactions energy: -312.377 where: short stacking energy: -143.183 Base-Backbone interact. energy: -0.820 local terms energy: -140.117591 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -42.070 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: 8 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -409.624899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.624899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.823548 (E_RNA) where: Base-Base interactions energy: -275.006 where: short stacking energy: -132.114 Base-Backbone interact. energy: 1.174 local terms energy: -135.992056 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -35.309 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -405.663395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.663395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.084976 (E_RNA) where: Base-Base interactions energy: -274.670 where: short stacking energy: -124.808 Base-Backbone interact. energy: -0.885 local terms energy: -130.529911 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -22.195 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -38.917 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: 6, replica: 2 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -442.942749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.942749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.473807 (E_RNA) where: Base-Base interactions energy: -309.149 where: short stacking energy: -146.280 Base-Backbone interact. energy: -0.905 local terms energy: -133.419694 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -15.545 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -40.273 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: 7, replica: 3 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -421.472454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.472454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.535565 (E_RNA) where: Base-Base interactions energy: -299.039 where: short stacking energy: -129.075 Base-Backbone interact. energy: -0.419 local terms energy: -126.078175 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -42.136 Dist. restrs. and SS energy: 4.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -365.911553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.911553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.092706 (E_RNA) where: Base-Base interactions energy: -252.992 where: short stacking energy: -117.571 Base-Backbone interact. energy: 3.757 local terms energy: -116.857760 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -19.872 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -34.417 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -367.042435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.042435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.985896 (E_RNA) where: Base-Base interactions energy: -242.655 where: short stacking energy: -115.663 Base-Backbone interact. energy: -0.247 local terms energy: -126.083912 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -22.009 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -39.253 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: 10, replica: 5 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -345.184693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.184693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.937038 (E_RNA) where: Base-Base interactions energy: -233.028 where: short stacking energy: -100.234 Base-Backbone interact. energy: 2.955 local terms energy: -115.863605 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -22.189 flat angles P-C4'-P energy: -9.717 tors. eta vs tors. theta energy: -33.409 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: 1, replica: 10 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -482.390492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.390492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.601764 (E_RNA) where: Base-Base interactions energy: -336.987 where: short stacking energy: -141.081 Base-Backbone interact. energy: -0.537 local terms energy: -145.077107 where: bonds (distance) C4'-P energy: -30.592 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -41.556 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: 373 Temperature: 0.950000 Total energy: -469.420434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.420434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.683437 (E_RNA) where: Base-Base interactions energy: -324.832 where: short stacking energy: -132.017 Base-Backbone interact. energy: -0.319 local terms energy: -144.532125 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -38.244 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: 6 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -458.137069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.137069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.274123 (E_RNA) where: Base-Base interactions energy: -315.253 where: short stacking energy: -135.494 Base-Backbone interact. energy: -0.158 local terms energy: -142.863655 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -41.420 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -449.971908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.971908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.637403 (E_RNA) where: Base-Base interactions energy: -305.148 where: short stacking energy: -140.355 Base-Backbone interact. energy: -0.007 local terms energy: -146.482837 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -44.290 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -424.431406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.431406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.569577 (E_RNA) where: Base-Base interactions energy: -288.922 where: short stacking energy: -121.314 Base-Backbone interact. energy: -0.284 local terms energy: -135.363613 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -34.209 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -415.107622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.107622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.494839 (E_RNA) where: Base-Base interactions energy: -284.176 where: short stacking energy: -132.201 Base-Backbone interact. energy: -0.074 local terms energy: -131.244252 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -41.195 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -404.358543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.358543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.678094 (E_RNA) where: Base-Base interactions energy: -264.669 where: short stacking energy: -135.109 Base-Backbone interact. energy: -0.203 local terms energy: -140.806562 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -44.453 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -368.975676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.975676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.784225 (E_RNA) where: Base-Base interactions energy: -250.999 where: short stacking energy: -107.492 Base-Backbone interact. energy: -0.719 local terms energy: -118.066363 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -18.829 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -29.738 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -371.331645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.331645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.667948 (E_RNA) where: Base-Base interactions energy: -251.416 where: short stacking energy: -110.404 Base-Backbone interact. energy: 0.406 local terms energy: -121.658130 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -33.426 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: 10, replica: 5 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -369.351276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.351276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.266134 (E_RNA) where: Base-Base interactions energy: -264.768 where: short stacking energy: -112.670 Base-Backbone interact. energy: -0.357 local terms energy: -107.141147 where: bonds (distance) C4'-P energy: -5.943 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -33.912 Dist. restrs. and SS energy: 2.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -472.619272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.619272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.646936 (E_RNA) where: Base-Base interactions energy: -322.507 where: short stacking energy: -136.767 Base-Backbone interact. energy: -0.344 local terms energy: -149.796086 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -41.013 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: 10 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -466.686039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.686039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.764736 (E_RNA) where: Base-Base interactions energy: -323.120 where: short stacking energy: -134.940 Base-Backbone interact. energy: -0.703 local terms energy: -142.941185 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -39.309 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -456.583264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.583264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.800081 (E_RNA) where: Base-Base interactions energy: -316.049 where: short stacking energy: -149.632 Base-Backbone interact. energy: -0.076 local terms energy: -141.675575 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -45.009 Dist. restrs. and SS energy: 1.217 (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: 374 Temperature: 1.050000 Total energy: -441.762482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.762482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.823898 (E_RNA) where: Base-Base interactions energy: -303.561 where: short stacking energy: -130.033 Base-Backbone interact. energy: -0.670 local terms energy: -137.592665 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -36.374 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: 8 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -418.915203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.915203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.154223 (E_RNA) where: Base-Base interactions energy: -289.912 where: short stacking energy: -137.805 Base-Backbone interact. energy: -0.466 local terms energy: -128.776918 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -40.070 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: 3 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -434.268105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.268105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.416341 (E_RNA) where: Base-Base interactions energy: -293.697 where: short stacking energy: -140.884 Base-Backbone interact. energy: -0.005 local terms energy: -140.714554 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -41.817 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -372.633539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.633539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.118122 (E_RNA) where: Base-Base interactions energy: -232.861 where: short stacking energy: -111.184 Base-Backbone interact. energy: -0.021 local terms energy: -140.236796 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -32.570 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -32.712 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -373.480184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.480184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.692520 (E_RNA) where: Base-Base interactions energy: -250.907 where: short stacking energy: -112.027 Base-Backbone interact. energy: -0.261 local terms energy: -122.524264 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -31.088 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: 5 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -405.678942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.678942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.729181 (E_RNA) where: Base-Base interactions energy: -273.879 where: short stacking energy: -127.998 Base-Backbone interact. energy: 1.089 local terms energy: -132.938476 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -40.557 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -351.448946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.448946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.661852 (E_RNA) where: Base-Base interactions energy: -242.776 where: short stacking energy: -108.615 Base-Backbone interact. energy: -0.234 local terms energy: -108.652263 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -14.136 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -29.432 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: 1, replica: 4 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -476.305135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.305135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.568313 (E_RNA) where: Base-Base interactions energy: -327.728 where: short stacking energy: -140.681 Base-Backbone interact. energy: -0.716 local terms energy: -148.124513 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -40.598 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: 10 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -460.655460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.655460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.867118 (E_RNA) where: Base-Base interactions energy: -320.420 where: short stacking energy: -141.549 Base-Backbone interact. energy: -0.480 local terms energy: -139.967312 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -39.153 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -448.587407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.587407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.570468 (E_RNA) where: Base-Base interactions energy: -317.565 where: short stacking energy: -147.825 Base-Backbone interact. energy: -0.012 local terms energy: -133.992800 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -40.661 Dist. restrs. and SS energy: 2.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -442.354474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.354474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.207807 (E_RNA) where: Base-Base interactions energy: -298.190 where: short stacking energy: -133.393 Base-Backbone interact. energy: -0.274 local terms energy: -145.743852 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -40.983 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -438.134541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.134541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.210946 (E_RNA) where: Base-Base interactions energy: -304.357 where: short stacking energy: -125.844 Base-Backbone interact. energy: -0.275 local terms energy: -133.579319 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -37.276 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: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -414.544255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.544255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.270872 (E_RNA) where: Base-Base interactions energy: -278.236 where: short stacking energy: -131.939 Base-Backbone interact. energy: -0.104 local terms energy: -138.930643 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -42.329 Dist. restrs. and SS energy: 2.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -387.422458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.422458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.656883 (E_RNA) where: Base-Base interactions energy: -265.628 where: short stacking energy: -128.733 Base-Backbone interact. energy: -0.013 local terms energy: -124.016556 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -35.927 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -412.399885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.399885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.336106 (E_RNA) where: Base-Base interactions energy: -289.084 where: short stacking energy: -135.671 Base-Backbone interact. energy: 3.633 local terms energy: -127.884883 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -39.500 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: 9, replica: 1 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -385.741713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.741713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.885018 (E_RNA) where: Base-Base interactions energy: -264.855 where: short stacking energy: -109.323 Base-Backbone interact. energy: -1.273 local terms energy: -119.757547 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -15.296 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -34.638 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: 10, replica: 7 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -350.017015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.017015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.262292 (E_RNA) where: Base-Base interactions energy: -232.923 where: short stacking energy: -102.964 Base-Backbone interact. energy: 1.971 local terms energy: -119.309926 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -34.908 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: 10 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -468.084077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.084077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.191482 (E_RNA) where: Base-Base interactions energy: -316.481 where: short stacking energy: -139.913 Base-Backbone interact. energy: -0.185 local terms energy: -151.524709 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -41.628 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: 4 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -472.941403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.941403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.104424 (E_RNA) where: Base-Base interactions energy: -323.382 where: short stacking energy: -143.885 Base-Backbone interact. energy: -0.244 local terms energy: -149.477913 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -43.452 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: 8 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -439.623059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.623059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.106034 (E_RNA) where: Base-Base interactions energy: -307.037 where: short stacking energy: -150.191 Base-Backbone interact. energy: -0.589 local terms energy: -134.479510 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -15.522 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -43.804 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -448.957265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.957265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.300442 (E_RNA) where: Base-Base interactions energy: -313.277 where: short stacking energy: -145.991 Base-Backbone interact. energy: -0.030 local terms energy: -136.992785 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -44.235 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: 5, replica: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -432.529165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.529165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.608282 (E_RNA) where: Base-Base interactions energy: -294.169 where: short stacking energy: -121.608 Base-Backbone interact. energy: -0.603 local terms energy: -137.835586 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -39.528 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -423.368643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.368643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.686160 (E_RNA) where: Base-Base interactions energy: -288.239 where: short stacking energy: -126.397 Base-Backbone interact. energy: -0.224 local terms energy: -135.222945 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -39.509 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: 7, replica: 5 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -402.804868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.804868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.383204 (E_RNA) where: Base-Base interactions energy: -268.503 where: short stacking energy: -125.028 Base-Backbone interact. energy: -0.004 local terms energy: -136.875861 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -43.376 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: 8, replica: 2 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -373.850758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.850758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.714344 (E_RNA) where: Base-Base interactions energy: -251.696 where: short stacking energy: -123.776 Base-Backbone interact. energy: -0.214 local terms energy: -122.804936 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -40.089 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: 9, replica: 7 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -362.577259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.577259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.896254 (E_RNA) where: Base-Base interactions energy: -242.580 where: short stacking energy: -111.482 Base-Backbone interact. energy: -0.056 local terms energy: -120.260860 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -33.877 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: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -380.091125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.091125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.254558 (E_RNA) where: Base-Base interactions energy: -261.097 where: short stacking energy: -132.046 Base-Backbone interact. energy: -0.021 local terms energy: -119.136736 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -39.504 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: 1, replica: 10 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -471.498181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.498181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.552773 (E_RNA) where: Base-Base interactions energy: -321.274 where: short stacking energy: -142.066 Base-Backbone interact. energy: 1.154 local terms energy: -151.432920 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -40.606 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -463.793567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.793567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.997105 (E_RNA) where: Base-Base interactions energy: -319.576 where: short stacking energy: -137.685 Base-Backbone interact. energy: -0.053 local terms energy: -144.367641 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -39.972 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: 8 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -443.665032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.665032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.753233 (E_RNA) where: Base-Base interactions energy: -295.656 where: short stacking energy: -138.763 Base-Backbone interact. energy: -0.403 local terms energy: -147.694228 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -42.560 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: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -449.453232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.453232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.760995 (E_RNA) where: Base-Base interactions energy: -299.846 where: short stacking energy: -133.441 Base-Backbone interact. energy: -0.107 local terms energy: -150.808850 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -43.695 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -440.764568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.764568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.844950 (E_RNA) where: Base-Base interactions energy: -296.527 where: short stacking energy: -148.326 Base-Backbone interact. energy: -0.100 local terms energy: -144.217483 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -43.263 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -403.071231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.071231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.865240 (E_RNA) where: Base-Base interactions energy: -279.540 where: short stacking energy: -122.095 Base-Backbone interact. energy: -0.872 local terms energy: -124.452924 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -17.260 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -32.816 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: 7, replica: 3 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -395.219467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.219467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.266364 (E_RNA) where: Base-Base interactions energy: -277.245 where: short stacking energy: -129.878 Base-Backbone interact. energy: -0.344 local terms energy: -117.677131 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -38.317 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -366.464922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.464922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.782109 (E_RNA) where: Base-Base interactions energy: -246.959 where: short stacking energy: -111.574 Base-Backbone interact. energy: -0.308 local terms energy: -119.515016 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -30.906 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: 9, replica: 7 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -340.081575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.081575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.270947 (E_RNA) where: Base-Base interactions energy: -214.029 where: short stacking energy: -103.902 Base-Backbone interact. energy: -0.224 local terms energy: -126.017373 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -31.627 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: 10, replica: 1 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -358.894266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.894266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.166953 (E_RNA) where: Base-Base interactions energy: -247.977 where: short stacking energy: -106.737 Base-Backbone interact. energy: 1.222 local terms energy: -112.412146 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -19.496 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -33.946 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -464.932661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.932661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.039842 (E_RNA) where: Base-Base interactions energy: -316.999 where: short stacking energy: -140.497 Base-Backbone interact. energy: -0.549 local terms energy: -147.492083 where: bonds (distance) C4'-P energy: -31.524 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -38.254 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -470.172706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.172706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.506160 (E_RNA) where: Base-Base interactions energy: -326.520 where: short stacking energy: -145.582 Base-Backbone interact. energy: -0.164 local terms energy: -143.821275 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -42.385 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: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -448.182238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.182238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.094665 (E_RNA) where: Base-Base interactions energy: -315.134 where: short stacking energy: -133.205 Base-Backbone interact. energy: -0.166 local terms energy: -134.794022 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -36.851 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: 4, replica: 8 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -436.360019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.360019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.679376 (E_RNA) where: Base-Base interactions energy: -295.601 where: short stacking energy: -138.817 Base-Backbone interact. energy: -0.263 local terms energy: -140.814917 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -39.021 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -435.025754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.025754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.154084 (E_RNA) where: Base-Base interactions energy: -295.807 where: short stacking energy: -136.942 Base-Backbone interact. energy: 0.389 local terms energy: -139.735607 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -41.122 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: 6, replica: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -394.731588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.731588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.741184 (E_RNA) where: Base-Base interactions energy: -276.120 where: short stacking energy: -122.326 Base-Backbone interact. energy: 1.987 local terms energy: -120.608367 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -37.405 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -375.645849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.645849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.981008 (E_RNA) where: Base-Base interactions energy: -258.961 where: short stacking energy: -128.402 Base-Backbone interact. energy: 0.071 local terms energy: -117.091432 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -34.225 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: 3 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -362.381119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.381119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.573381 (E_RNA) where: Base-Base interactions energy: -236.563 where: short stacking energy: -119.464 Base-Backbone interact. energy: -0.579 local terms energy: -125.431713 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -38.385 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: 378 Temperature: 1.300000 Total energy: -347.675543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.675543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.915266 (E_RNA) where: Base-Base interactions energy: -223.834 where: short stacking energy: -103.517 Base-Backbone interact. energy: -0.665 local terms energy: -123.415849 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -25.707 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: 10, replica: 1 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -360.561194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.561194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.850511 (E_RNA) where: Base-Base interactions energy: -244.562 where: short stacking energy: -109.658 Base-Backbone interact. energy: -1.601 local terms energy: -114.687054 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -26.728 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -460.248246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.248246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.443970 (E_RNA) where: Base-Base interactions energy: -318.976 where: short stacking energy: -142.432 Base-Backbone interact. energy: -0.219 local terms energy: -141.249466 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -38.612 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: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -464.379665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.379665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.691557 (E_RNA) where: Base-Base interactions energy: -322.000 where: short stacking energy: -146.843 Base-Backbone interact. energy: -0.600 local terms energy: -142.092516 where: bonds (distance) C4'-P energy: -31.239 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -43.324 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -441.240809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.240809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.352650 (E_RNA) where: Base-Base interactions energy: -305.925 where: short stacking energy: -135.875 Base-Backbone interact. energy: -0.029 local terms energy: -135.397948 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -34.852 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -448.866807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.866807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.112478 (E_RNA) where: Base-Base interactions energy: -305.026 where: short stacking energy: -139.585 Base-Backbone interact. energy: -0.004 local terms energy: -144.082895 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -42.193 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: 6 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -431.688374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.688374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.072405 (E_RNA) where: Base-Base interactions energy: -296.288 where: short stacking energy: -143.926 Base-Backbone interact. energy: -0.003 local terms energy: -135.781688 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -18.105 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -44.249 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: 6, replica: 2 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -397.586236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.586236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.488050 (E_RNA) where: Base-Base interactions energy: -265.487 where: short stacking energy: -119.331 Base-Backbone interact. energy: -0.180 local terms energy: -133.821075 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -39.075 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: 5 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -392.009774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.009774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.334803 (E_RNA) where: Base-Base interactions energy: -270.740 where: short stacking energy: -135.999 Base-Backbone interact. energy: -0.319 local terms energy: -121.275567 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -38.596 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: 3 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -374.517296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.517296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.584299 (E_RNA) where: Base-Base interactions energy: -254.164 where: short stacking energy: -114.288 Base-Backbone interact. energy: 0.144 local terms energy: -120.564077 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -33.340 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: 7 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -356.570192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.570192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.756900 (E_RNA) where: Base-Base interactions energy: -239.449 where: short stacking energy: -109.332 Base-Backbone interact. energy: -0.090 local terms energy: -119.217363 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -19.910 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -30.471 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: 10, replica: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -363.896633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.896633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.104443 (E_RNA) where: Base-Base interactions energy: -261.207 where: short stacking energy: -103.199 Base-Backbone interact. energy: -0.392 local terms energy: -102.505823 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -24.940 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: 10 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -467.007620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.007620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.028893 (E_RNA) where: Base-Base interactions energy: -312.206 where: short stacking energy: -137.514 Base-Backbone interact. energy: -0.129 local terms energy: -154.693521 where: bonds (distance) C4'-P energy: -32.306 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -40.802 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -465.030573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.030573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.531929 (E_RNA) where: Base-Base interactions energy: -312.885 where: short stacking energy: -141.949 Base-Backbone interact. energy: -0.338 local terms energy: -152.308479 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -41.754 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: 9 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -468.225622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.225622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.442178 (E_RNA) where: Base-Base interactions energy: -323.345 where: short stacking energy: -145.684 Base-Backbone interact. energy: 0.443 local terms energy: -145.540863 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -41.728 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: 8 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -440.020803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.020803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.216340 (E_RNA) where: Base-Base interactions energy: -294.799 where: short stacking energy: -131.699 Base-Backbone interact. energy: -0.350 local terms energy: -145.067375 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -39.074 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: 5, replica: 6 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -429.828376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.828376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.156293 (E_RNA) where: Base-Base interactions energy: -289.879 where: short stacking energy: -134.276 Base-Backbone interact. energy: -0.624 local terms energy: -139.653132 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -43.591 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -429.809826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.809826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.301554 (E_RNA) where: Base-Base interactions energy: -297.952 where: short stacking energy: -142.126 Base-Backbone interact. energy: 1.552 local terms energy: -133.902130 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -43.147 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: 7, replica: 3 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -382.228150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.228150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.748105 (E_RNA) where: Base-Base interactions energy: -254.601 where: short stacking energy: -111.255 Base-Backbone interact. energy: -0.200 local terms energy: -127.947617 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -35.347 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -365.893733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.893733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.236140 (E_RNA) where: Base-Base interactions energy: -240.619 where: short stacking energy: -114.258 Base-Backbone interact. energy: -0.498 local terms energy: -125.119026 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -35.318 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: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -356.890540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.890540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.214802 (E_RNA) where: Base-Base interactions energy: -236.385 where: short stacking energy: -100.910 Base-Backbone interact. energy: -0.429 local terms energy: -120.401093 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -29.151 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: 7 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -347.454711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.454711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.166489 (E_RNA) where: Base-Base interactions energy: -249.467 where: short stacking energy: -103.464 Base-Backbone interact. energy: -0.937 local terms energy: -97.762183 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -21.426 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: 1, replica: 10 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -468.848800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.848800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.230397 (E_RNA) where: Base-Base interactions energy: -322.462 where: short stacking energy: -138.126 Base-Backbone interact. energy: 1.823 local terms energy: -148.591767 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -39.155 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: 2, replica: 9 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -463.252352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.252352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.719814 (E_RNA) where: Base-Base interactions energy: -317.669 where: short stacking energy: -140.303 Base-Backbone interact. energy: -0.382 local terms energy: -145.668378 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -43.188 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: 3, replica: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -456.741565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.741565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.908864 (E_RNA) where: Base-Base interactions energy: -307.495 where: short stacking energy: -143.400 Base-Backbone interact. energy: -0.921 local terms energy: -148.493195 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -43.973 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: 8 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -440.122552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.122552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.376150 (E_RNA) where: Base-Base interactions energy: -295.026 where: short stacking energy: -137.108 Base-Backbone interact. energy: 0.714 local terms energy: -148.064747 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -43.734 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -444.702810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.702810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.163727 (E_RNA) where: Base-Base interactions energy: -300.069 where: short stacking energy: -142.710 Base-Backbone interact. energy: -0.052 local terms energy: -145.042730 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -44.210 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: 6, replica: 3 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -394.281186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.281186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.553297 (E_RNA) where: Base-Base interactions energy: -249.749 where: short stacking energy: -123.445 Base-Backbone interact. energy: -0.552 local terms energy: -144.252735 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -38.207 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: 2 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -417.512410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.512410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.661466 (E_RNA) where: Base-Base interactions energy: -281.966 where: short stacking energy: -123.304 Base-Backbone interact. energy: -0.668 local terms energy: -136.026982 where: bonds (distance) C4'-P energy: -15.232 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -42.760 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: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -361.733356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.733356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.245713 (E_RNA) where: Base-Base interactions energy: -246.104 where: short stacking energy: -95.797 Base-Backbone interact. energy: -0.144 local terms energy: -115.997168 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -26.510 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -352.728395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.728395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.856560 (E_RNA) where: Base-Base interactions energy: -250.370 where: short stacking energy: -116.766 Base-Backbone interact. energy: -1.077 local terms energy: -101.409536 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -14.032 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -27.186 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: 7 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -350.608631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.608631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.068272 (E_RNA) where: Base-Base interactions energy: -237.178 where: short stacking energy: -102.206 Base-Backbone interact. energy: -0.370 local terms energy: -115.520548 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -34.115 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -467.313019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.313019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.329448 (E_RNA) where: Base-Base interactions energy: -323.608 where: short stacking energy: -130.234 Base-Backbone interact. energy: -0.410 local terms energy: -143.311866 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -39.379 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -461.207705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.207705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.276391 (E_RNA) where: Base-Base interactions energy: -313.682 where: short stacking energy: -146.233 Base-Backbone interact. energy: -0.693 local terms energy: -146.901880 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -44.417 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: 382 Temperature: 1.000000 Total energy: -453.368582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.368582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.632137 (E_RNA) where: Base-Base interactions energy: -305.654 where: short stacking energy: -151.026 Base-Backbone interact. energy: -0.216 local terms energy: -147.761704 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -44.110 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: 382 Temperature: 1.050000 Total energy: -437.497469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.497469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.589200 (E_RNA) where: Base-Base interactions energy: -284.511 where: short stacking energy: -136.709 Base-Backbone interact. energy: 0.772 local terms energy: -154.850882 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -47.259 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: 5, replica: 6 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -433.821962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.821962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.259335 (E_RNA) where: Base-Base interactions energy: -285.727 where: short stacking energy: -133.714 Base-Backbone interact. energy: -0.397 local terms energy: -148.135490 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -42.537 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: 6, replica: 3 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -383.397732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.397732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.453684 (E_RNA) where: Base-Base interactions energy: -259.205 where: short stacking energy: -122.038 Base-Backbone interact. energy: -0.732 local terms energy: -123.516276 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -35.872 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: 1 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -383.213493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.213493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.552447 (E_RNA) where: Base-Base interactions energy: -261.077 where: short stacking energy: -123.240 Base-Backbone interact. energy: -0.207 local terms energy: -122.267973 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -28.586 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: 8, replica: 2 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -409.536226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.536226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.810836 (E_RNA) where: Base-Base interactions energy: -278.974 where: short stacking energy: -131.252 Base-Backbone interact. energy: -0.602 local terms energy: -130.234039 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -37.288 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -326.585939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.585939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.934670 (E_RNA) where: Base-Base interactions energy: -217.749 where: short stacking energy: -101.892 Base-Backbone interact. energy: -0.130 local terms energy: -109.055825 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -29.124 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: 10, replica: 5 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -356.855400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.855400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.277167 (E_RNA) where: Base-Base interactions energy: -254.164 where: short stacking energy: -121.181 Base-Backbone interact. energy: -0.550 local terms energy: -102.562379 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -9.822 flat angles C4'-P-C4' energy: -21.817 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -33.705 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: 1, replica: 10 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -467.643490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.643490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.415079 (E_RNA) where: Base-Base interactions energy: -316.933 where: short stacking energy: -134.483 Base-Backbone interact. energy: -0.292 local terms energy: -152.190052 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -42.641 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: 2, replica: 4 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -466.207142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.207142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.653459 (E_RNA) where: Base-Base interactions energy: -317.406 where: short stacking energy: -141.889 Base-Backbone interact. energy: -0.078 local terms energy: -151.169391 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -45.181 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -449.199074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.199074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.388910 (E_RNA) where: Base-Base interactions energy: -310.152 where: short stacking energy: -135.202 Base-Backbone interact. energy: -0.169 local terms energy: -139.068331 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -38.828 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: 6 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -456.233685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.233685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.377006 (E_RNA) where: Base-Base interactions energy: -304.449 where: short stacking energy: -149.193 Base-Backbone interact. energy: -0.743 local terms energy: -151.184133 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -46.087 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: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -408.109876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.109876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.865273 (E_RNA) where: Base-Base interactions energy: -277.071 where: short stacking energy: -133.817 Base-Backbone interact. energy: 0.455 local terms energy: -134.248946 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -38.229 Dist. restrs. and SS energy: 2.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -377.170951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.170951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.550569 (E_RNA) where: Base-Base interactions energy: -267.154 where: short stacking energy: -119.381 Base-Backbone interact. energy: -0.235 local terms energy: -111.161935 where: bonds (distance) C4'-P energy: -15.068 bonds (distance) P-C4' energy: -15.630 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -33.133 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: 7, replica: 3 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -353.844861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.844861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.848917 (E_RNA) where: Base-Base interactions energy: -239.603 where: short stacking energy: -116.246 Base-Backbone interact. energy: -1.363 local terms energy: -112.883103 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -30.756 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -384.183030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.183030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.285681 (E_RNA) where: Base-Base interactions energy: -262.455 where: short stacking energy: -118.281 Base-Backbone interact. energy: -0.110 local terms energy: -121.720285 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -33.721 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -348.643263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.643263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.005132 (E_RNA) where: Base-Base interactions energy: -239.366 where: short stacking energy: -110.787 Base-Backbone interact. energy: 0.807 local terms energy: -111.446534 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -15.641 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -32.949 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -365.182504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.182504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.405332 (E_RNA) where: Base-Base interactions energy: -252.038 where: short stacking energy: -113.543 Base-Backbone interact. energy: -0.921 local terms energy: -113.446790 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -31.859 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: 1, replica: 4 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -467.112619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.112619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.387528 (E_RNA) where: Base-Base interactions energy: -320.201 where: short stacking energy: -149.081 Base-Backbone interact. energy: -0.878 local terms energy: -148.308717 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -44.209 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -463.206314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.206314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.581746 (E_RNA) where: Base-Base interactions energy: -311.526 where: short stacking energy: -140.857 Base-Backbone interact. energy: -0.204 local terms energy: -152.852120 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -45.381 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: 3, replica: 6 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -450.838181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.838181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.041466 (E_RNA) where: Base-Base interactions energy: -309.926 where: short stacking energy: -149.301 Base-Backbone interact. energy: 0.391 local terms energy: -141.506663 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -44.901 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: 9 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -454.636964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.636964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.962135 (E_RNA) where: Base-Base interactions energy: -310.981 where: short stacking energy: -140.815 Base-Backbone interact. energy: -0.136 local terms energy: -143.845165 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -41.784 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: 8 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -430.948883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.948883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.068774 (E_RNA) where: Base-Base interactions energy: -296.435 where: short stacking energy: -118.142 Base-Backbone interact. energy: -1.399 local terms energy: -133.234544 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -41.797 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: 1 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -383.750907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.750907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.431992 (E_RNA) where: Base-Base interactions energy: -253.103 where: short stacking energy: -129.385 Base-Backbone interact. energy: -0.106 local terms energy: -131.223894 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -36.104 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: 2 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -378.663716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.663716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.831456 (E_RNA) where: Base-Base interactions energy: -264.717 where: short stacking energy: -110.563 Base-Backbone interact. energy: -0.286 local terms energy: -113.829009 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -31.977 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -362.511545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.511545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.101315 (E_RNA) where: Base-Base interactions energy: -240.219 where: short stacking energy: -116.359 Base-Backbone interact. energy: 0.249 local terms energy: -123.131061 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -32.729 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: 9, replica: 5 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -367.199786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.199786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.307772 (E_RNA) where: Base-Base interactions energy: -242.554 where: short stacking energy: -110.764 Base-Backbone interact. energy: -0.896 local terms energy: -124.857161 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -32.241 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -342.297569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.297569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.394197 (E_RNA) where: Base-Base interactions energy: -230.077 where: short stacking energy: -105.332 Base-Backbone interact. energy: -0.864 local terms energy: -111.454103 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -33.408 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: 4 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -468.684556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.684556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.997178 (E_RNA) where: Base-Base interactions energy: -313.351 where: short stacking energy: -141.187 Base-Backbone interact. energy: -0.224 local terms energy: -155.422338 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -47.732 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: 2, replica: 10 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -461.097396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.097396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.485940 (E_RNA) where: Base-Base interactions energy: -320.195 where: short stacking energy: -141.421 Base-Backbone interact. energy: -0.224 local terms energy: -142.066362 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -44.681 Dist. restrs. and SS energy: 1.389 (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: 6 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -453.359547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.359547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.442362 (E_RNA) where: Base-Base interactions energy: -302.403 where: short stacking energy: -139.092 Base-Backbone interact. energy: -0.357 local terms energy: -150.681936 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -43.096 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: 9 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -451.374387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.374387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.428748 (E_RNA) where: Base-Base interactions energy: -322.808 where: short stacking energy: -140.260 Base-Backbone interact. energy: -0.121 local terms energy: -128.499490 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -42.874 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -432.335640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.335640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.648453 (E_RNA) where: Base-Base interactions energy: -287.279 where: short stacking energy: -134.684 Base-Backbone interact. energy: -0.076 local terms energy: -145.293361 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -40.403 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: 1 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -381.312312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.312312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.212818 (E_RNA) where: Base-Base interactions energy: -258.891 where: short stacking energy: -118.621 Base-Backbone interact. energy: -0.178 local terms energy: -124.143725 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -20.354 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -35.589 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -379.952980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.952980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.223590 (E_RNA) where: Base-Base interactions energy: -253.144 where: short stacking energy: -129.664 Base-Backbone interact. energy: -0.458 local terms energy: -126.621685 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -36.794 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: 8, replica: 5 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -357.587117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.587117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.095845 (E_RNA) where: Base-Base interactions energy: -242.423 where: short stacking energy: -107.243 Base-Backbone interact. energy: 0.238 local terms energy: -115.910495 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -28.204 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -350.098722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.098722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.546130 (E_RNA) where: Base-Base interactions energy: -230.334 where: short stacking energy: -106.096 Base-Backbone interact. energy: -0.447 local terms energy: -119.765671 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -20.304 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -29.646 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: 10, replica: 7 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -350.825397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.825397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.937493 (E_RNA) where: Base-Base interactions energy: -231.793 where: short stacking energy: -107.075 Base-Backbone interact. energy: -0.485 local terms energy: -118.659515 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -23.369 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -467.760787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.760787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.841355 (E_RNA) where: Base-Base interactions energy: -316.456 where: short stacking energy: -151.375 Base-Backbone interact. energy: -0.759 local terms energy: -150.627326 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -47.448 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: 10 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -468.435865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.435865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.164980 (E_RNA) where: Base-Base interactions energy: -324.738 where: short stacking energy: -148.902 Base-Backbone interact. energy: -0.005 local terms energy: -145.421990 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -43.547 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -433.415195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.415195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.530252 (E_RNA) where: Base-Base interactions energy: -292.781 where: short stacking energy: -135.329 Base-Backbone interact. energy: -0.044 local terms energy: -140.705224 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -36.985 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: 386 Temperature: 1.050000 Total energy: -440.016438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.016438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.876098 (E_RNA) where: Base-Base interactions energy: -310.243 where: short stacking energy: -123.194 Base-Backbone interact. energy: -0.276 local terms energy: -131.357648 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -36.647 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: 5, replica: 8 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -422.825894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.825894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.898440 (E_RNA) where: Base-Base interactions energy: -286.957 where: short stacking energy: -122.828 Base-Backbone interact. energy: -0.019 local terms energy: -135.922490 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -39.489 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -423.419780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.419780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.918681 (E_RNA) where: Base-Base interactions energy: -294.978 where: short stacking energy: -129.039 Base-Backbone interact. energy: -0.141 local terms energy: -128.799970 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -36.516 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: 7, replica: 5 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -379.779889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.779889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.837533 (E_RNA) where: Base-Base interactions energy: -259.294 where: short stacking energy: -121.551 Base-Backbone interact. energy: -0.672 local terms energy: -119.872490 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -35.146 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -385.951707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.951707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.189656 (E_RNA) where: Base-Base interactions energy: -252.390 where: short stacking energy: -122.902 Base-Backbone interact. energy: 0.182 local terms energy: -133.981757 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -35.421 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: 9, replica: 3 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -341.997844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.997844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.281317 (E_RNA) where: Base-Base interactions energy: -240.735 where: short stacking energy: -102.104 Base-Backbone interact. energy: -0.195 local terms energy: -101.351618 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -19.109 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -26.456 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: 10, replica: 7 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -340.926070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.926070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.600878 (E_RNA) where: Base-Base interactions energy: -232.305 where: short stacking energy: -116.594 Base-Backbone interact. energy: 3.470 local terms energy: -113.765854 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -32.826 Dist. restrs. and SS energy: 1.675 (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: 387 Temperature: 0.900000 Total energy: -475.837401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.837401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.402574 (E_RNA) where: Base-Base interactions energy: -313.885 where: short stacking energy: -142.952 Base-Backbone interact. energy: -0.914 local terms energy: -161.603290 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -47.400 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: 2, replica: 10 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -470.287914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.287914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.132263 (E_RNA) where: Base-Base interactions energy: -327.037 where: short stacking energy: -152.377 Base-Backbone interact. energy: -0.545 local terms energy: -143.550465 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -445.543404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.543404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.081908 (E_RNA) where: Base-Base interactions energy: -311.927 where: short stacking energy: -144.973 Base-Backbone interact. energy: -0.103 local terms energy: -134.051927 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -41.321 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -435.419641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.419641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.500912 (E_RNA) where: Base-Base interactions energy: -306.982 where: short stacking energy: -132.737 Base-Backbone interact. energy: -0.045 local terms energy: -128.474646 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -37.245 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: 5, replica: 8 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -389.568178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.568178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.853320 (E_RNA) where: Base-Base interactions energy: -253.353 where: short stacking energy: -129.045 Base-Backbone interact. energy: 0.376 local terms energy: -136.875702 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -34.672 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: 1 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -420.136505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.136505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.507380 (E_RNA) where: Base-Base interactions energy: -277.429 where: short stacking energy: -127.561 Base-Backbone interact. energy: -0.672 local terms energy: -142.407102 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -41.427 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: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -389.132166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.132166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.229763 (E_RNA) where: Base-Base interactions energy: -261.321 where: short stacking energy: -124.824 Base-Backbone interact. energy: -0.015 local terms energy: -127.893398 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -34.745 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -363.185631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.185631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.290843 (E_RNA) where: Base-Base interactions energy: -237.171 where: short stacking energy: -110.481 Base-Backbone interact. energy: -0.122 local terms energy: -125.997794 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -32.221 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -341.117233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.117233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.851346 (E_RNA) where: Base-Base interactions energy: -228.914 where: short stacking energy: -97.124 Base-Backbone interact. energy: -0.261 local terms energy: -113.676077 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -24.266 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: 10, replica: 7 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -349.239628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.239628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.765637 (E_RNA) where: Base-Base interactions energy: -235.784 where: short stacking energy: -120.487 Base-Backbone interact. energy: -0.065 local terms energy: -113.916547 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -20.444 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -31.838 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: 10 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -475.102310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.102310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.441900 (E_RNA) where: Base-Base interactions energy: -323.375 where: short stacking energy: -155.979 Base-Backbone interact. energy: -0.042 local terms energy: -152.024511 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -46.699 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: 2, replica: 4 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -464.868648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.868648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.383191 (E_RNA) where: Base-Base interactions energy: -309.806 where: short stacking energy: -142.385 Base-Backbone interact. energy: 0.751 local terms energy: -156.328450 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -44.772 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: 3, replica: 9 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -456.821361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.821361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.946751 (E_RNA) where: Base-Base interactions energy: -313.790 where: short stacking energy: -133.715 Base-Backbone interact. energy: -0.360 local terms energy: -142.796284 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -35.301 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -450.174404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.174404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.250793 (E_RNA) where: Base-Base interactions energy: -311.292 where: short stacking energy: -146.545 Base-Backbone interact. energy: -0.284 local terms energy: -140.675530 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -43.974 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: 5, replica: 1 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -422.820525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.820525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.212181 (E_RNA) where: Base-Base interactions energy: -292.953 where: short stacking energy: -140.988 Base-Backbone interact. energy: -0.749 local terms energy: -129.510067 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -15.830 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -42.803 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -402.394571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.394571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.875271 (E_RNA) where: Base-Base interactions energy: -271.230 where: short stacking energy: -125.346 Base-Backbone interact. energy: -0.273 local terms energy: -131.372084 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -39.389 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: 7, replica: 2 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -386.005806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.005806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.423597 (E_RNA) where: Base-Base interactions energy: -259.142 where: short stacking energy: -123.260 Base-Backbone interact. energy: -0.125 local terms energy: -127.156588 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -39.775 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: 5 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -367.953360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.953360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.213982 (E_RNA) where: Base-Base interactions energy: -252.526 where: short stacking energy: -117.462 Base-Backbone interact. energy: -0.398 local terms energy: -115.289819 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -32.630 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: 9, replica: 7 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -372.625885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.625885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.492222 (E_RNA) where: Base-Base interactions energy: -276.670 where: short stacking energy: -118.739 Base-Backbone interact. energy: 0.939 local terms energy: -98.761100 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -14.475 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -29.776 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -354.017906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.017906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.825339 (E_RNA) where: Base-Base interactions energy: -234.478 where: short stacking energy: -102.954 Base-Backbone interact. energy: -0.327 local terms energy: -120.019768 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -16.027 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -33.449 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: 1, replica: 10 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -473.388447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.388447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.051094 (E_RNA) where: Base-Base interactions energy: -330.311 where: short stacking energy: -147.907 Base-Backbone interact. energy: 0.215 local terms energy: -144.955099 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -43.812 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -470.541427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.541427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.140791 (E_RNA) where: Base-Base interactions energy: -315.270 where: short stacking energy: -145.956 Base-Backbone interact. energy: -0.014 local terms energy: -155.855959 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -46.129 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: 3, replica: 9 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -457.296175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.296175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.748587 (E_RNA) where: Base-Base interactions energy: -322.874 where: short stacking energy: -142.711 Base-Backbone interact. energy: -0.428 local terms energy: -134.446412 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -39.044 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: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -447.702564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.702564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.843238 (E_RNA) where: Base-Base interactions energy: -307.971 where: short stacking energy: -145.007 Base-Backbone interact. energy: -0.005 local terms energy: -139.867108 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -45.471 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -424.984056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.984056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.196203 (E_RNA) where: Base-Base interactions energy: -281.378 where: short stacking energy: -126.927 Base-Backbone interact. energy: -0.639 local terms energy: -144.179587 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -46.401 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: 6, replica: 8 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -391.800191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.800191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.700596 (E_RNA) where: Base-Base interactions energy: -257.681 where: short stacking energy: -123.007 Base-Backbone interact. energy: 0.569 local terms energy: -135.587925 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -35.968 Dist. restrs. and SS energy: 0.900 (S_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: 389 Temperature: 1.200000 Total energy: -382.464502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.464502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.027404 (E_RNA) where: Base-Base interactions energy: -263.024 where: short stacking energy: -125.491 Base-Backbone interact. energy: -0.480 local terms energy: -120.523590 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -37.107 Dist. restrs. and SS energy: 1.563 (S_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: -389.687386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.687386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.670926 (E_RNA) where: Base-Base interactions energy: -271.257 where: short stacking energy: -118.432 Base-Backbone interact. energy: 0.304 local terms energy: -119.718376 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -14.820 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -42.222 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: 9, replica: 5 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -394.599661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.599661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.134586 (E_RNA) where: Base-Base interactions energy: -264.563 where: short stacking energy: -119.436 Base-Backbone interact. energy: -0.306 local terms energy: -130.264826 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -34.325 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: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -378.514961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.514961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.838205 (E_RNA) where: Base-Base interactions energy: -259.155 where: short stacking energy: -120.584 Base-Backbone interact. energy: -0.212 local terms energy: -119.471533 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -36.867 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -474.240507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.240507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.791017 (E_RNA) where: Base-Base interactions energy: -324.800 where: short stacking energy: -152.268 Base-Backbone interact. energy: -0.002 local terms energy: -151.989110 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -43.591 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -462.471351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.471351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.109207 (E_RNA) where: Base-Base interactions energy: -322.914 where: short stacking energy: -141.950 Base-Backbone interact. energy: -0.002 local terms energy: -141.192265 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -43.510 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -457.533973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.533973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.656076 (E_RNA) where: Base-Base interactions energy: -321.714 where: short stacking energy: -140.191 Base-Backbone interact. energy: -0.220 local terms energy: -135.721960 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -39.553 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: 4, replica: 6 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -446.293099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.293099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.417198 (E_RNA) where: Base-Base interactions energy: -308.188 where: short stacking energy: -144.468 Base-Backbone interact. energy: 1.016 local terms energy: -140.245796 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -13.607 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -46.970 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: 5, replica: 1 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -443.627219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.627219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.653106 (E_RNA) where: Base-Base interactions energy: -295.220 where: short stacking energy: -140.618 Base-Backbone interact. energy: 0.523 local terms energy: -150.956155 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -45.498 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -382.308067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.308067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.557145 (E_RNA) where: Base-Base interactions energy: -255.151 where: short stacking energy: -115.412 Base-Backbone interact. energy: -0.449 local terms energy: -127.956898 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -26.827 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -402.111819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.111819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.226721 (E_RNA) where: Base-Base interactions energy: -285.036 where: short stacking energy: -122.420 Base-Backbone interact. energy: -0.181 local terms energy: -117.010147 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -16.499 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -37.534 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: 390 Temperature: 1.250000 Total energy: -377.300852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.300852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.174354 (E_RNA) where: Base-Base interactions energy: -258.494 where: short stacking energy: -112.818 Base-Backbone interact. energy: -0.597 local terms energy: -119.083140 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -36.440 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -355.492812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.492812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.746145 (E_RNA) where: Base-Base interactions energy: -240.696 where: short stacking energy: -107.771 Base-Backbone interact. energy: 1.196 local terms energy: -116.246236 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -29.792 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: 3 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -344.728613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.728613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.417045 (E_RNA) where: Base-Base interactions energy: -233.754 where: short stacking energy: -110.169 Base-Backbone interact. energy: -0.595 local terms energy: -111.067461 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -28.770 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -473.716300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.716300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.637900 (E_RNA) where: Base-Base interactions energy: -321.458 where: short stacking energy: -146.708 Base-Backbone interact. energy: -0.424 local terms energy: -153.756209 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -45.090 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -454.873296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.873296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.053686 (E_RNA) where: Base-Base interactions energy: -314.253 where: short stacking energy: -142.269 Base-Backbone interact. energy: -0.649 local terms energy: -140.150962 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -42.936 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: 3, replica: 9 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -458.558476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.558476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.624400 (E_RNA) where: Base-Base interactions energy: -318.682 where: short stacking energy: -139.671 Base-Backbone interact. energy: -0.817 local terms energy: -139.125389 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -38.940 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: 1 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -456.453646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.453646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.826489 (E_RNA) where: Base-Base interactions energy: -316.899 where: short stacking energy: -147.045 Base-Backbone interact. energy: -0.365 local terms energy: -139.562987 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -47.850 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: 391 Temperature: 1.100000 Total energy: -435.096216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.096216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.226346 (E_RNA) where: Base-Base interactions energy: -300.287 where: short stacking energy: -134.108 Base-Backbone interact. energy: -0.134 local terms energy: -136.805515 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -43.347 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: 7 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -403.662467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.662467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.107595 (E_RNA) where: Base-Base interactions energy: -270.397 where: short stacking energy: -122.621 Base-Backbone interact. energy: -0.420 local terms energy: -133.289917 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -14.489 tors. eta vs tors. theta energy: -36.807 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: 7, replica: 8 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -376.330387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.330387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.856647 (E_RNA) where: Base-Base interactions energy: -260.376 where: short stacking energy: -111.468 Base-Backbone interact. energy: -0.670 local terms energy: -117.809934 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -28.499 Dist. restrs. and SS energy: 2.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -368.034844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.034844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.254288 (E_RNA) where: Base-Base interactions energy: -247.410 where: short stacking energy: -111.631 Base-Backbone interact. energy: -0.101 local terms energy: -120.743699 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -29.831 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: 391 Temperature: 1.300000 Total energy: -368.660283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.660283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.847186 (E_RNA) where: Base-Base interactions energy: -249.170 where: short stacking energy: -109.953 Base-Backbone interact. energy: -0.631 local terms energy: -120.046711 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -20.193 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -31.930 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: 10, replica: 3 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -351.272597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.272597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.069960 (E_RNA) where: Base-Base interactions energy: -251.263 where: short stacking energy: -117.658 Base-Backbone interact. energy: -0.105 local terms energy: -100.702412 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -16.024 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -27.947 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: 1, replica: 10 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -475.059438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.059438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.710638 (E_RNA) where: Base-Base interactions energy: -326.435 where: short stacking energy: -141.802 Base-Backbone interact. energy: -0.006 local terms energy: -149.270325 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -45.231 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: 2, replica: 4 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -459.499894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.499894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.693774 (E_RNA) where: Base-Base interactions energy: -312.580 where: short stacking energy: -154.193 Base-Backbone interact. energy: -0.576 local terms energy: -146.537808 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -47.571 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: 3, replica: 9 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -450.733688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.733688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.934467 (E_RNA) where: Base-Base interactions energy: -304.332 where: short stacking energy: -136.741 Base-Backbone interact. energy: -0.450 local terms energy: -146.152355 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -42.484 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: 392 Temperature: 1.050000 Total energy: -440.161961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.161961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.387300 (E_RNA) where: Base-Base interactions energy: -294.434 where: short stacking energy: -135.139 Base-Backbone interact. energy: -0.017 local terms energy: -145.936058 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -42.242 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: 5, replica: 6 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -420.634405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.634405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.971303 (E_RNA) where: Base-Base interactions energy: -287.026 where: short stacking energy: -133.050 Base-Backbone interact. energy: -0.107 local terms energy: -133.838280 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -36.118 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: 6, replica: 7 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -408.701304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.701304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.079295 (E_RNA) where: Base-Base interactions energy: -269.941 where: short stacking energy: -121.247 Base-Backbone interact. energy: -0.714 local terms energy: -138.424880 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -40.373 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: 5 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -374.708803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.708803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.145852 (E_RNA) where: Base-Base interactions energy: -240.143 where: short stacking energy: -109.331 Base-Backbone interact. energy: -1.142 local terms energy: -133.861195 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -29.615 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: 8, replica: 8 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -393.319826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.319826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.482761 (E_RNA) where: Base-Base interactions energy: -267.998 where: short stacking energy: -125.042 Base-Backbone interact. energy: -0.437 local terms energy: -125.048098 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -36.280 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: 3 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -359.768309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.768309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.275124 (E_RNA) where: Base-Base interactions energy: -239.663 where: short stacking energy: -121.002 Base-Backbone interact. energy: -0.639 local terms energy: -120.973186 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -33.391 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -339.736351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.736351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.837777 (E_RNA) where: Base-Base interactions energy: -228.181 where: short stacking energy: -105.172 Base-Backbone interact. energy: -0.125 local terms energy: -112.531540 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -30.104 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -472.431422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.431422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.822896 (E_RNA) where: Base-Base interactions energy: -321.172 where: short stacking energy: -147.246 Base-Backbone interact. energy: -0.002 local terms energy: -151.648675 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -464.226324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.226324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.846297 (E_RNA) where: Base-Base interactions energy: -308.682 where: short stacking energy: -147.224 Base-Backbone interact. energy: -0.008 local terms energy: -156.157051 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -47.068 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -462.288770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.288770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.290064 (E_RNA) where: Base-Base interactions energy: -315.738 where: short stacking energy: -144.307 Base-Backbone interact. energy: -0.966 local terms energy: -145.586398 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -43.156 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -438.229184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.229184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.932111 (E_RNA) where: Base-Base interactions energy: -298.236 where: short stacking energy: -136.281 Base-Backbone interact. energy: 2.793 local terms energy: -143.489897 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -43.294 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: 5, replica: 6 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -436.593992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.593992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.197498 (E_RNA) where: Base-Base interactions energy: -292.820 where: short stacking energy: -133.678 Base-Backbone interact. energy: -0.256 local terms energy: -144.121687 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -43.028 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: 6, replica: 5 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -387.255443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.255443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.473627 (E_RNA) where: Base-Base interactions energy: -265.769 where: short stacking energy: -121.362 Base-Backbone interact. energy: -0.020 local terms energy: -121.684571 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -18.503 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -35.104 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: 7 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -401.236421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.236421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.039677 (E_RNA) where: Base-Base interactions energy: -269.784 where: short stacking energy: -118.269 Base-Backbone interact. energy: -0.072 local terms energy: -133.183586 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -43.701 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -373.009080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.009080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.986765 (E_RNA) where: Base-Base interactions energy: -253.142 where: short stacking energy: -124.634 Base-Backbone interact. energy: -0.250 local terms energy: -121.594348 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -33.748 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: 9, replica: 3 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -354.532222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.532222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.736204 (E_RNA) where: Base-Base interactions energy: -231.129 where: short stacking energy: -106.059 Base-Backbone interact. energy: 1.210 local terms energy: -124.816594 where: bonds (distance) C4'-P energy: -31.348 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -31.275 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: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -365.851497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.851497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.143715 (E_RNA) where: Base-Base interactions energy: -251.514 where: short stacking energy: -120.457 Base-Backbone interact. energy: -0.185 local terms energy: -114.443974 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -20.457 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -37.061 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: 9 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -471.401854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.401854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.437048 (E_RNA) where: Base-Base interactions energy: -317.342 where: short stacking energy: -145.739 Base-Backbone interact. energy: -0.300 local terms energy: -153.795624 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -44.963 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: 394 Temperature: 0.950000 Total energy: -459.246117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.246117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.644215 (E_RNA) where: Base-Base interactions energy: -313.446 where: short stacking energy: -147.844 Base-Backbone interact. energy: -1.277 local terms energy: -144.921621 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -44.389 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: 3, replica: 1 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -454.256956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.256956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.263903 (E_RNA) where: Base-Base interactions energy: -304.714 where: short stacking energy: -142.324 Base-Backbone interact. energy: -0.360 local terms energy: -149.190769 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -45.459 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -445.451226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.451226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.566556 (E_RNA) where: Base-Base interactions energy: -302.615 where: short stacking energy: -142.687 Base-Backbone interact. energy: -0.413 local terms energy: -142.538559 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -42.302 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: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -433.248986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.248986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.630116 (E_RNA) where: Base-Base interactions energy: -300.166 where: short stacking energy: -142.784 Base-Backbone interact. energy: -0.185 local terms energy: -133.279375 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -43.598 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: 5 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -395.023849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.023849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.790033 (E_RNA) where: Base-Base interactions energy: -265.524 where: short stacking energy: -128.626 Base-Backbone interact. energy: -0.077 local terms energy: -130.189139 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -39.395 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: 7, replica: 7 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -373.298421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.298421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.829708 (E_RNA) where: Base-Base interactions energy: -244.369 where: short stacking energy: -110.621 Base-Backbone interact. energy: -0.120 local terms energy: -129.340186 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -35.595 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: 8 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -354.632879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.632879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.255248 (E_RNA) where: Base-Base interactions energy: -235.956 where: short stacking energy: -108.849 Base-Backbone interact. energy: 0.149 local terms energy: -119.448195 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -33.821 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: 9, replica: 2 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -387.169317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.169317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.317993 (E_RNA) where: Base-Base interactions energy: -260.142 where: short stacking energy: -114.924 Base-Backbone interact. energy: -0.786 local terms energy: -127.390329 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -38.123 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: 10, replica: 3 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -340.621696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.621696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.517135 (E_RNA) where: Base-Base interactions energy: -221.049 where: short stacking energy: -108.713 Base-Backbone interact. energy: -0.336 local terms energy: -120.132828 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -32.982 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -465.739476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.739476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.840634 (E_RNA) where: Base-Base interactions energy: -314.320 where: short stacking energy: -145.228 Base-Backbone interact. energy: -0.012 local terms energy: -151.508664 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -39.875 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: 1 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -459.250950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.250950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.283801 (E_RNA) where: Base-Base interactions energy: -316.204 where: short stacking energy: -158.134 Base-Backbone interact. energy: -0.665 local terms energy: -142.414244 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -43.530 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: 10 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -461.649527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.649527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.136010 (E_RNA) where: Base-Base interactions energy: -322.762 where: short stacking energy: -145.019 Base-Backbone interact. energy: -0.486 local terms energy: -138.887752 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -42.404 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -448.244809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.244809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.329933 (E_RNA) where: Base-Base interactions energy: -302.775 where: short stacking energy: -150.106 Base-Backbone interact. energy: -0.003 local terms energy: -147.552848 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -45.282 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: 5, replica: 6 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -445.964417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.964417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.157099 (E_RNA) where: Base-Base interactions energy: -309.727 where: short stacking energy: -137.311 Base-Backbone interact. energy: -0.124 local terms energy: -136.305893 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -38.362 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: 7 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -420.164870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.164870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.190232 (E_RNA) where: Base-Base interactions energy: -283.215 where: short stacking energy: -121.959 Base-Backbone interact. energy: -1.348 local terms energy: -135.626543 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -39.370 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -378.183880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.183880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.458436 (E_RNA) where: Base-Base interactions energy: -264.040 where: short stacking energy: -114.205 Base-Backbone interact. energy: -1.078 local terms energy: -113.340968 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: -31.157 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: 8, replica: 2 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -378.325561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.325561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.340849 (E_RNA) where: Base-Base interactions energy: -252.034 where: short stacking energy: -117.152 Base-Backbone interact. energy: -0.560 local terms energy: -127.746926 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -32.754 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: 9, replica: 8 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -401.216829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.216829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.076024 (E_RNA) where: Base-Base interactions energy: -276.706 where: short stacking energy: -134.130 Base-Backbone interact. energy: -0.682 local terms energy: -124.687852 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -39.113 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -371.311018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.311018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.819735 (E_RNA) where: Base-Base interactions energy: -262.179 where: short stacking energy: -124.783 Base-Backbone interact. energy: -0.045 local terms energy: -109.595250 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -36.174 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: 1, replica: 1 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -475.247288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.247288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.739760 (E_RNA) where: Base-Base interactions energy: -327.946 where: short stacking energy: -152.497 Base-Backbone interact. energy: -0.282 local terms energy: -148.511953 where: bonds (distance) C4'-P energy: -29.002 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -42.792 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -451.714762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.714762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.828085 (E_RNA) where: Base-Base interactions energy: -297.771 where: short stacking energy: -140.740 Base-Backbone interact. energy: -0.002 local terms energy: -154.055675 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -45.168 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: 10 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -461.444147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.444147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.012218 (E_RNA) where: Base-Base interactions energy: -316.368 where: short stacking energy: -138.652 Base-Backbone interact. energy: -0.252 local terms energy: -146.392350 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -45.572 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -456.445419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.445419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.447966 (E_RNA) where: Base-Base interactions energy: -315.735 where: short stacking energy: -144.626 Base-Backbone interact. energy: 0.604 local terms energy: -143.316842 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -44.331 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: 5, replica: 6 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -442.161280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.161280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.822993 (E_RNA) where: Base-Base interactions energy: -298.045 where: short stacking energy: -144.013 Base-Backbone interact. energy: -0.087 local terms energy: -145.691416 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -45.596 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: 6, replica: 7 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -427.099953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.099953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.562468 (E_RNA) where: Base-Base interactions energy: -291.069 where: short stacking energy: -130.788 Base-Backbone interact. energy: -0.175 local terms energy: -136.318567 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -41.244 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: 7, replica: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -378.228253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.228253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.558852 (E_RNA) where: Base-Base interactions energy: -248.321 where: short stacking energy: -121.672 Base-Backbone interact. energy: 0.758 local terms energy: -130.996410 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -34.895 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: 396 Temperature: 1.250000 Total energy: -369.801897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.801897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.070139 (E_RNA) where: Base-Base interactions energy: -252.227 where: short stacking energy: -122.371 Base-Backbone interact. energy: -0.670 local terms energy: -117.174084 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -31.246 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: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -396.833655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.833655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.308390 (E_RNA) where: Base-Base interactions energy: -272.982 where: short stacking energy: -113.029 Base-Backbone interact. energy: -0.269 local terms energy: -124.058163 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -36.399 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: 10, replica: 3 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -341.914043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.914043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.211796 (E_RNA) where: Base-Base interactions energy: -231.787 where: short stacking energy: -103.078 Base-Backbone interact. energy: -0.545 local terms energy: -109.880009 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -31.643 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: 1 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -472.389057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.389057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.955902 (E_RNA) where: Base-Base interactions energy: -326.922 where: short stacking energy: -149.438 Base-Backbone interact. energy: 0.169 local terms energy: -148.202395 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -39.615 Dist. restrs. and SS energy: 2.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -471.925273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.925273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.842927 (E_RNA) where: Base-Base interactions energy: -332.599 where: short stacking energy: -149.662 Base-Backbone interact. energy: -0.327 local terms energy: -140.916834 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -46.498 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: 3, replica: 9 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -448.280270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.280270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.655968 (E_RNA) where: Base-Base interactions energy: -305.477 where: short stacking energy: -143.205 Base-Backbone interact. energy: -0.353 local terms energy: -142.825759 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -43.017 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: 6 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -441.390208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.390208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.510558 (E_RNA) where: Base-Base interactions energy: -305.866 where: short stacking energy: -130.809 Base-Backbone interact. energy: -0.392 local terms energy: -135.252505 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -37.321 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -433.618271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.618271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.561684 (E_RNA) where: Base-Base interactions energy: -300.451 where: short stacking energy: -138.962 Base-Backbone interact. energy: -0.161 local terms energy: -136.949142 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -40.344 Dist. restrs. and SS energy: 3.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -401.975130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.975130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.535855 (E_RNA) where: Base-Base interactions energy: -274.857 where: short stacking energy: -120.985 Base-Backbone interact. energy: -0.327 local terms energy: -128.351858 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -35.980 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -413.869521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.869521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.014814 (E_RNA) where: Base-Base interactions energy: -282.419 where: short stacking energy: -128.636 Base-Backbone interact. energy: -0.455 local terms energy: -131.139965 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -42.023 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -411.180438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.180438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.888992 (E_RNA) where: Base-Base interactions energy: -281.793 where: short stacking energy: -134.313 Base-Backbone interact. energy: -0.149 local terms energy: -130.946837 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -42.765 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -367.215621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.215621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.497751 (E_RNA) where: Base-Base interactions energy: -259.646 where: short stacking energy: -113.301 Base-Backbone interact. energy: -0.705 local terms energy: -108.146926 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -21.340 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: -27.105 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -344.166685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.166685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.454196 (E_RNA) where: Base-Base interactions energy: -234.399 where: short stacking energy: -96.680 Base-Backbone interact. energy: -0.542 local terms energy: -109.513500 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -26.920 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -475.885779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.885779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.258423 (E_RNA) where: Base-Base interactions energy: -323.883 where: short stacking energy: -149.337 Base-Backbone interact. energy: -0.591 local terms energy: -152.784132 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -46.179 Dist. restrs. and SS energy: 1.373 (S_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: 398 Temperature: 0.950000 Total energy: -455.778953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.778953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.904332 (E_RNA) where: Base-Base interactions energy: -306.951 where: short stacking energy: -149.445 Base-Backbone interact. energy: -0.009 local terms energy: -148.944075 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -32.190 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -42.748 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: 6 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -458.516054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.516054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.548713 (E_RNA) where: Base-Base interactions energy: -322.544 where: short stacking energy: -137.354 Base-Backbone interact. energy: -0.647 local terms energy: -135.357568 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -43.053 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: 9 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -451.771564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.771564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.905295 (E_RNA) where: Base-Base interactions energy: -306.805 where: short stacking energy: -145.960 Base-Backbone interact. energy: -0.595 local terms energy: -144.504712 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -43.961 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: 4 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -431.975894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.975894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.318843 (E_RNA) where: Base-Base interactions energy: -307.599 where: short stacking energy: -131.040 Base-Backbone interact. energy: -0.044 local terms energy: -125.675721 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -36.842 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: 6, replica: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -402.528107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.528107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.820982 (E_RNA) where: Base-Base interactions energy: -275.616 where: short stacking energy: -125.086 Base-Backbone interact. energy: -0.724 local terms energy: -126.481178 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -36.299 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: 7, replica: 8 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -414.671218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.671218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.841446 (E_RNA) where: Base-Base interactions energy: -282.063 where: short stacking energy: -129.066 Base-Backbone interact. energy: -0.763 local terms energy: -132.015322 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -35.471 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: 8, replica: 7 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -394.916825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.916825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.959646 (E_RNA) where: Base-Base interactions energy: -278.013 where: short stacking energy: -132.830 Base-Backbone interact. energy: -0.968 local terms energy: -117.978613 where: bonds (distance) C4'-P energy: -15.193 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -38.652 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: 9, replica: 2 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -362.075497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.075497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.756889 (E_RNA) where: Base-Base interactions energy: -250.823 where: short stacking energy: -113.111 Base-Backbone interact. energy: -0.668 local terms energy: -111.265852 where: bonds (distance) C4'-P energy: -12.054 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -30.875 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: 10, replica: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -346.740262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.740262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.974423 (E_RNA) where: Base-Base interactions energy: -227.454 where: short stacking energy: -110.071 Base-Backbone interact. energy: -0.096 local terms energy: -119.424015 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -13.553 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -31.907 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: 1, replica: 10 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -469.831666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.831666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.841061 (E_RNA) where: Base-Base interactions energy: -315.313 where: short stacking energy: -149.121 Base-Backbone interact. energy: -0.004 local terms energy: -156.524162 where: bonds (distance) C4'-P energy: -28.737 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -44.920 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: 2, replica: 6 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -461.956220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.956220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.157632 (E_RNA) where: Base-Base interactions energy: -322.694 where: short stacking energy: -136.588 Base-Backbone interact. energy: -0.490 local terms energy: -138.973667 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -37.468 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -455.391934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.391934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.560609 (E_RNA) where: Base-Base interactions energy: -310.852 where: short stacking energy: -133.316 Base-Backbone interact. energy: -0.149 local terms energy: -144.559755 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -39.776 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: 4, replica: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -435.801394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.801394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.121046 (E_RNA) where: Base-Base interactions energy: -300.972 where: short stacking energy: -140.725 Base-Backbone interact. energy: -0.488 local terms energy: -134.661056 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -41.617 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: 5, replica: 4 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -414.823025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.823025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.859474 (E_RNA) where: Base-Base interactions energy: -277.959 where: short stacking energy: -129.482 Base-Backbone interact. energy: -0.048 local terms energy: -136.852350 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -42.959 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -437.074881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.074881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.163507 (E_RNA) where: Base-Base interactions energy: -289.417 where: short stacking energy: -126.311 Base-Backbone interact. energy: -0.048 local terms energy: -147.698588 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -32.407 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -41.250 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: 399 Temperature: 1.200000 Total energy: -403.001787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.001787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.284962 (E_RNA) where: Base-Base interactions energy: -262.391 where: short stacking energy: -125.957 Base-Backbone interact. energy: -0.002 local terms energy: -140.892129 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -41.092 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: 2 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -381.439841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.439841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.660231 (E_RNA) where: Base-Base interactions energy: -257.799 where: short stacking energy: -119.602 Base-Backbone interact. energy: -0.015 local terms energy: -123.846157 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -38.088 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: 7 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -374.723050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.723050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.443494 (E_RNA) where: Base-Base interactions energy: -247.733 where: short stacking energy: -109.341 Base-Backbone interact. energy: -1.031 local terms energy: -126.679995 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -37.210 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -364.082766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.082766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.721709 (E_RNA) where: Base-Base interactions energy: -250.515 where: short stacking energy: -111.324 Base-Backbone interact. energy: -0.521 local terms energy: -113.685945 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -25.267 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: 1, replica: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -469.513032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.513032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.550518 (E_RNA) where: Base-Base interactions energy: -334.962 where: short stacking energy: -138.926 Base-Backbone interact. energy: -0.643 local terms energy: -133.944909 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -40.132 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -451.835370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.835370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.838724 (E_RNA) where: Base-Base interactions energy: -306.624 where: short stacking energy: -147.051 Base-Backbone interact. energy: -0.638 local terms energy: -145.576710 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -43.517 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: 3, replica: 1 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -456.371742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.371742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.674945 (E_RNA) where: Base-Base interactions energy: -318.972 where: short stacking energy: -142.174 Base-Backbone interact. energy: -0.341 local terms energy: -138.361868 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -42.125 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: 4, replica: 9 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -442.416057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.416057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.902091 (E_RNA) where: Base-Base interactions energy: -305.498 where: short stacking energy: -128.735 Base-Backbone interact. energy: -1.467 local terms energy: -135.937505 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -37.226 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: 5, replica: 8 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -422.878417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.878417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.017740 (E_RNA) where: Base-Base interactions energy: -291.331 where: short stacking energy: -136.121 Base-Backbone interact. energy: -0.111 local terms energy: -133.576179 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -37.450 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -442.136580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.136580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.160144 (E_RNA) where: Base-Base interactions energy: -305.281 where: short stacking energy: -141.175 Base-Backbone interact. energy: -0.002 local terms energy: -136.877492 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -41.806 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -372.661299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.661299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.969945 (E_RNA) where: Base-Base interactions energy: -244.471 where: short stacking energy: -112.950 Base-Backbone interact. energy: 0.674 local terms energy: -129.172558 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -32.149 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -372.543191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.543191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.837827 (E_RNA) where: Base-Base interactions energy: -257.269 where: short stacking energy: -107.345 Base-Backbone interact. energy: 0.829 local terms energy: -116.398043 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -33.886 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -368.474242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.474242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.802119 (E_RNA) where: Base-Base interactions energy: -242.136 where: short stacking energy: -121.806 Base-Backbone interact. energy: -0.032 local terms energy: -126.634622 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -38.269 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -341.021361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.021361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.242341 (E_RNA) where: Base-Base interactions energy: -233.546 where: short stacking energy: -102.373 Base-Backbone interact. energy: -0.331 local terms energy: -107.366126 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -24.490 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: 1, replica: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -473.458801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.458801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.657897 (E_RNA) where: Base-Base interactions energy: -329.722 where: short stacking energy: -138.553 Base-Backbone interact. energy: 0.163 local terms energy: -144.098820 where: bonds (distance) C4'-P energy: -30.941 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -36.509 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: 2, replica: 1 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -465.909295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.909295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.423666 (E_RNA) where: Base-Base interactions energy: -313.668 where: short stacking energy: -144.524 Base-Backbone interact. energy: -0.321 local terms energy: -152.434988 where: bonds (distance) C4'-P energy: -31.373 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -40.122 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: 3, replica: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -453.942211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.942211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.989274 (E_RNA) where: Base-Base interactions energy: -300.907 where: short stacking energy: -141.491 Base-Backbone interact. energy: -0.351 local terms energy: -152.731168 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -42.026 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: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -465.138770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.138770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.238457 (E_RNA) where: Base-Base interactions energy: -315.387 where: short stacking energy: -134.957 Base-Backbone interact. energy: -1.618 local terms energy: -148.233142 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -42.426 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: 8 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -434.063058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.063058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.375194 (E_RNA) where: Base-Base interactions energy: -292.011 where: short stacking energy: -137.874 Base-Backbone interact. energy: -0.002 local terms energy: -142.362085 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -21.725 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -45.508 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -386.298277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.298277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.533340 (E_RNA) where: Base-Base interactions energy: -257.797 where: short stacking energy: -127.334 Base-Backbone interact. energy: -0.974 local terms energy: -128.762762 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -35.514 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: 7, replica: 4 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -399.041702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.041702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.151092 (E_RNA) where: Base-Base interactions energy: -279.749 where: short stacking energy: -120.730 Base-Backbone interact. energy: -0.113 local terms energy: -119.288308 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -36.811 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: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -374.997138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.997138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.302767 (E_RNA) where: Base-Base interactions energy: -254.642 where: short stacking energy: -119.426 Base-Backbone interact. energy: -0.602 local terms energy: -120.059425 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -32.268 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: 9, replica: 5 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -371.572262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.572262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.969872 (E_RNA) where: Base-Base interactions energy: -247.743 where: short stacking energy: -112.865 Base-Backbone interact. energy: -0.425 local terms energy: -123.801832 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -36.457 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: 7 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -344.635058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.635058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.929454 (E_RNA) where: Base-Base interactions energy: -232.699 where: short stacking energy: -106.895 Base-Backbone interact. energy: -0.209 local terms energy: -112.022150 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -23.157 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -30.896 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: 1 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -469.475277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.475277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.735663 (E_RNA) where: Base-Base interactions energy: -320.269 where: short stacking energy: -138.865 Base-Backbone interact. energy: 0.171 local terms energy: -149.637493 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -32.632 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -38.394 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: 2, replica: 6 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -473.211532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.211532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.219528 (E_RNA) where: Base-Base interactions energy: -332.267 where: short stacking energy: -139.789 Base-Backbone interact. energy: -0.383 local terms energy: -140.569418 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -39.312 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -457.779542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.779542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.949271 (E_RNA) where: Base-Base interactions energy: -306.021 where: short stacking energy: -126.477 Base-Backbone interact. energy: -0.106 local terms energy: -152.821889 where: bonds (distance) C4'-P energy: -31.147 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -37.142 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: 4, replica: 10 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -434.342162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.342162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.512054 (E_RNA) where: Base-Base interactions energy: -291.182 where: short stacking energy: -140.711 Base-Backbone interact. energy: -0.100 local terms energy: -143.229579 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -40.350 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -431.236941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.236941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.572482 (E_RNA) where: Base-Base interactions energy: -299.540 where: short stacking energy: -138.054 Base-Backbone interact. energy: -0.282 local terms energy: -131.750532 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -44.867 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: 2 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -389.449899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.449899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.064806 (E_RNA) where: Base-Base interactions energy: -268.765 where: short stacking energy: -118.181 Base-Backbone interact. energy: -0.118 local terms energy: -121.181952 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -8.620 tors. eta vs tors. theta energy: -38.637 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -421.659676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.659676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.989614 (E_RNA) where: Base-Base interactions energy: -283.148 where: short stacking energy: -127.462 Base-Backbone interact. energy: -0.003 local terms energy: -138.839055 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -41.596 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: 4 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -383.132913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.132913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.393708 (E_RNA) where: Base-Base interactions energy: -260.519 where: short stacking energy: -109.837 Base-Backbone interact. energy: -0.611 local terms energy: -122.263977 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -28.330 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: 9, replica: 5 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -376.032361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.032361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.083669 (E_RNA) where: Base-Base interactions energy: -258.984 where: short stacking energy: -112.812 Base-Backbone interact. energy: -0.798 local terms energy: -116.300709 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -19.404 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -33.167 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -359.514022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.514022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.756573 (E_RNA) where: Base-Base interactions energy: -236.454 where: short stacking energy: -106.786 Base-Backbone interact. energy: -0.185 local terms energy: -123.117308 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -27.653 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -480.108824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.108824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.216949 (E_RNA) where: Base-Base interactions energy: -330.941 where: short stacking energy: -141.210 Base-Backbone interact. energy: -0.178 local terms energy: -149.097505 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -42.300 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: 6 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -468.884099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.884099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.933006 (E_RNA) where: Base-Base interactions energy: -319.111 where: short stacking energy: -133.479 Base-Backbone interact. energy: -0.202 local terms energy: -149.620432 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -39.524 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -454.050953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.050953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.309750 (E_RNA) where: Base-Base interactions energy: -320.477 where: short stacking energy: -134.706 Base-Backbone interact. energy: -0.391 local terms energy: -134.442581 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -36.968 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: 4, replica: 10 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -437.214679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.214679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.218147 (E_RNA) where: Base-Base interactions energy: -299.819 where: short stacking energy: -143.333 Base-Backbone interact. energy: -0.999 local terms energy: -138.400531 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -44.249 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: 5, replica: 8 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -402.977312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.977312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.454122 (E_RNA) where: Base-Base interactions energy: -262.044 where: short stacking energy: -125.407 Base-Backbone interact. energy: 0.275 local terms energy: -141.685541 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -41.351 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: 6, replica: 3 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -423.193830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.193830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.676924 (E_RNA) where: Base-Base interactions energy: -292.372 where: short stacking energy: -135.767 Base-Backbone interact. energy: 0.706 local terms energy: -134.011626 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -43.823 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -389.318531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.318531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.232319 (E_RNA) where: Base-Base interactions energy: -263.655 where: short stacking energy: -120.685 Base-Backbone interact. energy: -0.193 local terms energy: -128.384879 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -8.488 tors. eta vs tors. theta energy: -39.870 Dist. restrs. and SS energy: 2.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -400.130623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.130623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.209119 (E_RNA) where: Base-Base interactions energy: -276.660 where: short stacking energy: -123.903 Base-Backbone interact. energy: 0.283 local terms energy: -123.832009 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -38.608 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -354.132171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.132171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.520110 (E_RNA) where: Base-Base interactions energy: -238.155 where: short stacking energy: -118.370 Base-Backbone interact. energy: -1.319 local terms energy: -115.045318 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -32.561 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: 10, replica: 7 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -358.392606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.392606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.897197 (E_RNA) where: Base-Base interactions energy: -239.087 where: short stacking energy: -106.376 Base-Backbone interact. energy: 0.368 local terms energy: -120.178185 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -32.343 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: 1, replica: 1 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -483.789488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.789488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.979598 (E_RNA) where: Base-Base interactions energy: -335.257 where: short stacking energy: -143.906 Base-Backbone interact. energy: 0.866 local terms energy: -149.588166 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -39.579 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: 6 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -466.709767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.709767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.721394 (E_RNA) where: Base-Base interactions energy: -319.653 where: short stacking energy: -136.865 Base-Backbone interact. energy: -0.227 local terms energy: -146.840496 where: bonds (distance) C4'-P energy: -30.874 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -39.793 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -445.534986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.534986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.393435 (E_RNA) where: Base-Base interactions energy: -308.195 where: short stacking energy: -126.666 Base-Backbone interact. energy: -0.300 local terms energy: -138.899225 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -34.831 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -432.235245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.235245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.296874 (E_RNA) where: Base-Base interactions energy: -293.740 where: short stacking energy: -128.815 Base-Backbone interact. energy: -0.307 local terms energy: -138.249699 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -39.606 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -437.230290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.230290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.541767 (E_RNA) where: Base-Base interactions energy: -306.920 where: short stacking energy: -145.481 Base-Backbone interact. energy: -0.334 local terms energy: -130.287854 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -40.516 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: 404 Temperature: 1.150000 Total energy: -393.271586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.271586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.880095 (E_RNA) where: Base-Base interactions energy: -259.491 where: short stacking energy: -123.789 Base-Backbone interact. energy: -0.484 local terms energy: -134.904906 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -40.704 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: 7, replica: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -386.057429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.057429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.987000 (E_RNA) where: Base-Base interactions energy: -270.810 where: short stacking energy: -120.393 Base-Backbone interact. energy: -0.135 local terms energy: -117.041849 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -36.693 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -389.820551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.820551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.186623 (E_RNA) where: Base-Base interactions energy: -252.987 where: short stacking energy: -112.895 Base-Backbone interact. energy: -0.169 local terms energy: -137.030872 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -36.878 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: 9, replica: 4 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -370.327918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.327918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.807390 (E_RNA) where: Base-Base interactions energy: -239.701 where: short stacking energy: -103.262 Base-Backbone interact. energy: 0.621 local terms energy: -131.727719 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -33.080 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: 10, replica: 7 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -358.450298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.450298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.878121 (E_RNA) where: Base-Base interactions energy: -236.193 where: short stacking energy: -106.903 Base-Backbone interact. energy: -0.003 local terms energy: -122.681725 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -34.437 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -480.580667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.580667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.881424 (E_RNA) where: Base-Base interactions energy: -332.473 where: short stacking energy: -139.299 Base-Backbone interact. energy: -0.766 local terms energy: -147.641541 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -41.971 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: 6 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -458.111449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.111449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.208816 (E_RNA) where: Base-Base interactions energy: -312.485 where: short stacking energy: -127.596 Base-Backbone interact. energy: -0.462 local terms energy: -145.261663 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -38.828 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: 9 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -448.210965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.210965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.592363 (E_RNA) where: Base-Base interactions energy: -309.330 where: short stacking energy: -141.347 Base-Backbone interact. energy: -0.325 local terms energy: -139.937193 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -43.411 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: 4, replica: 10 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -448.975025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.975025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.988392 (E_RNA) where: Base-Base interactions energy: -304.823 where: short stacking energy: -133.149 Base-Backbone interact. energy: -0.016 local terms energy: -146.149378 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -43.915 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: 5, replica: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -428.962956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.962956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.113626 (E_RNA) where: Base-Base interactions energy: -301.787 where: short stacking energy: -147.141 Base-Backbone interact. energy: -0.608 local terms energy: -126.719184 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -42.224 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: 405 Temperature: 1.150000 Total energy: -395.373211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.373211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.556441 (E_RNA) where: Base-Base interactions energy: -267.635 where: short stacking energy: -141.995 Base-Backbone interact. energy: -0.458 local terms energy: -127.463263 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -41.532 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -370.242801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.242801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.402273 (E_RNA) where: Base-Base interactions energy: -251.182 where: short stacking energy: -126.530 Base-Backbone interact. energy: -0.252 local terms energy: -118.968001 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -32.121 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: 5 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -375.586934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.586934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.011743 (E_RNA) where: Base-Base interactions energy: -251.935 where: short stacking energy: -117.290 Base-Backbone interact. energy: -0.132 local terms energy: -123.944685 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -29.259 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: 9, replica: 4 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -361.259226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.259226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.493114 (E_RNA) where: Base-Base interactions energy: -247.637 where: short stacking energy: -108.993 Base-Backbone interact. energy: -1.432 local terms energy: -112.423911 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -14.910 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -34.782 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -363.186820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.186820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.283915 (E_RNA) where: Base-Base interactions energy: -246.612 where: short stacking energy: -113.756 Base-Backbone interact. energy: -0.683 local terms energy: -115.988607 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -20.699 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -32.978 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: 6 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -472.514774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.514774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.900568 (E_RNA) where: Base-Base interactions energy: -323.362 where: short stacking energy: -141.587 Base-Backbone interact. energy: -0.194 local terms energy: -149.345099 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -41.097 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: 2, replica: 1 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -473.412709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.412709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.538979 (E_RNA) where: Base-Base interactions energy: -321.368 where: short stacking energy: -139.603 Base-Backbone interact. energy: -0.423 local terms energy: -151.748326 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -41.526 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: 9 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -443.726720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.726720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.397937 (E_RNA) where: Base-Base interactions energy: -305.031 where: short stacking energy: -133.075 Base-Backbone interact. energy: 1.122 local terms energy: -141.488292 where: bonds (distance) C4'-P energy: -28.514 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -38.094 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -449.911584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.911584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.950000 (E_RNA) where: Base-Base interactions energy: -313.223 where: short stacking energy: -130.215 Base-Backbone interact. energy: -0.476 local terms energy: -136.251938 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -36.546 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -433.341511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.341511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.366698 (E_RNA) where: Base-Base interactions energy: -284.565 where: short stacking energy: -135.565 Base-Backbone interact. energy: -1.261 local terms energy: -147.540941 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -43.564 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -397.540402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.540402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.587547 (E_RNA) where: Base-Base interactions energy: -268.694 where: short stacking energy: -123.941 Base-Backbone interact. energy: -0.193 local terms energy: -128.700768 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -19.236 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -36.913 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -367.742817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.742817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.948628 (E_RNA) where: Base-Base interactions energy: -245.824 where: short stacking energy: -116.702 Base-Backbone interact. energy: -0.728 local terms energy: -121.397056 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -33.566 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -356.576413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.576413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.852503 (E_RNA) where: Base-Base interactions energy: -251.336 where: short stacking energy: -106.920 Base-Backbone interact. energy: -1.861 local terms energy: -104.655349 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -14.310 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -28.625 Dist. restrs. and SS energy: 1.276 (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: 7 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -363.802926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.802926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.003021 (E_RNA) where: Base-Base interactions energy: -247.812 where: short stacking energy: -121.101 Base-Backbone interact. energy: 0.457 local terms energy: -116.647375 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -33.687 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -362.967918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.967918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.601690 (E_RNA) where: Base-Base interactions energy: -241.282 where: short stacking energy: -113.180 Base-Backbone interact. energy: -0.180 local terms energy: -122.139756 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -34.502 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: 6 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -475.621526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.621526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.062711 (E_RNA) where: Base-Base interactions energy: -330.388 where: short stacking energy: -136.264 Base-Backbone interact. energy: -0.308 local terms energy: -145.367176 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -39.433 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -464.396116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.396116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.482183 (E_RNA) where: Base-Base interactions energy: -312.899 where: short stacking energy: -147.672 Base-Backbone interact. energy: -0.456 local terms energy: -151.127466 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -46.780 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: 1 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -451.868501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.868501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.719643 (E_RNA) where: Base-Base interactions energy: -311.360 where: short stacking energy: -129.603 Base-Backbone interact. energy: -0.058 local terms energy: -141.302190 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -42.665 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: 10 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -445.378020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.378020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.516308 (E_RNA) where: Base-Base interactions energy: -311.817 where: short stacking energy: -130.595 Base-Backbone interact. energy: -0.357 local terms energy: -133.342472 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -35.811 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: 3 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -454.470681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.470681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.670121 (E_RNA) where: Base-Base interactions energy: -302.141 where: short stacking energy: -140.155 Base-Backbone interact. energy: -0.022 local terms energy: -152.507808 where: bonds (distance) C4'-P energy: -31.677 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -43.432 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: 5 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -376.478280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.478280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.517929 (E_RNA) where: Base-Base interactions energy: -243.826 where: short stacking energy: -123.601 Base-Backbone interact. energy: 0.243 local terms energy: -132.935802 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -33.523 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -362.997005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.997005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.274598 (E_RNA) where: Base-Base interactions energy: -245.636 where: short stacking energy: -116.509 Base-Backbone interact. energy: 0.198 local terms energy: -117.836650 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -17.369 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -31.130 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: 7 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -389.696138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.696138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.984759 (E_RNA) where: Base-Base interactions energy: -276.336 where: short stacking energy: -121.178 Base-Backbone interact. energy: -0.135 local terms energy: -113.513612 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -35.524 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: 8 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -361.884688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.884688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.846406 (E_RNA) where: Base-Base interactions energy: -249.438 where: short stacking energy: -101.388 Base-Backbone interact. energy: -0.560 local terms energy: -112.848136 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -27.334 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -335.361470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.361470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.585406 (E_RNA) where: Base-Base interactions energy: -222.607 where: short stacking energy: -103.788 Base-Backbone interact. energy: -0.003 local terms energy: -112.975900 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -28.632 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -481.121070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.121070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.281567 (E_RNA) where: Base-Base interactions energy: -334.595 where: short stacking energy: -140.833 Base-Backbone interact. energy: -1.012 local terms energy: -145.675047 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -41.270 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -471.216512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.216512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.252472 (E_RNA) where: Base-Base interactions energy: -314.702 where: short stacking energy: -151.184 Base-Backbone interact. energy: -0.281 local terms energy: -156.269485 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -47.834 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -442.605740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.605740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.493835 (E_RNA) where: Base-Base interactions energy: -309.549 where: short stacking energy: -127.563 Base-Backbone interact. energy: 0.265 local terms energy: -135.209092 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -43.615 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -443.404416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.404416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.435275 (E_RNA) where: Base-Base interactions energy: -310.288 where: short stacking energy: -121.160 Base-Backbone interact. energy: -0.086 local terms energy: -133.060887 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -36.693 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: 5 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -412.467358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.467358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.672625 (E_RNA) where: Base-Base interactions energy: -277.874 where: short stacking energy: -132.355 Base-Backbone interact. energy: -0.351 local terms energy: -134.447132 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -38.101 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -423.098464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.098464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.268271 (E_RNA) where: Base-Base interactions energy: -302.333 where: short stacking energy: -134.480 Base-Backbone interact. energy: -0.205 local terms energy: -120.730753 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -39.916 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -380.972832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.972832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.552184 (E_RNA) where: Base-Base interactions energy: -263.353 where: short stacking energy: -110.941 Base-Backbone interact. energy: -0.859 local terms energy: -117.340760 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -32.851 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: 8, replica: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -373.010027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.010027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.673484 (E_RNA) where: Base-Base interactions energy: -246.219 where: short stacking energy: -112.635 Base-Backbone interact. energy: -0.156 local terms energy: -127.298305 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -30.392 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: 9, replica: 8 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -357.731721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.731721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.877964 (E_RNA) where: Base-Base interactions energy: -241.544 where: short stacking energy: -109.024 Base-Backbone interact. energy: -1.392 local terms energy: -114.942634 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -28.989 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: 4 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -353.698358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.698358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.155221 (E_RNA) where: Base-Base interactions energy: -232.215 where: short stacking energy: -97.641 Base-Backbone interact. energy: 0.313 local terms energy: -122.252578 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -30.012 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: 6 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -465.322038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.322038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.403508 (E_RNA) where: Base-Base interactions energy: -324.253 where: short stacking energy: -130.036 Base-Backbone interact. energy: -0.359 local terms energy: -140.792105 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -36.668 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: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -462.658171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.658171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.052447 (E_RNA) where: Base-Base interactions energy: -307.571 where: short stacking energy: -148.865 Base-Backbone interact. energy: -0.631 local terms energy: -154.850395 where: bonds (distance) C4'-P energy: -31.148 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -46.803 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: 3, replica: 1 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -455.261429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.261429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.007739 (E_RNA) where: Base-Base interactions energy: -316.738 where: short stacking energy: -150.311 Base-Backbone interact. energy: -0.316 local terms energy: -138.954066 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -45.683 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: 4, replica: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -453.680891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.680891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.077789 (E_RNA) where: Base-Base interactions energy: -309.596 where: short stacking energy: -131.821 Base-Backbone interact. energy: -0.169 local terms energy: -144.312425 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -39.779 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: 5, replica: 5 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -399.620400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.620400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.752201 (E_RNA) where: Base-Base interactions energy: -268.656 where: short stacking energy: -134.691 Base-Backbone interact. energy: -0.148 local terms energy: -130.948299 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -39.477 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -430.786060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.786060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.194815 (E_RNA) where: Base-Base interactions energy: -289.935 where: short stacking energy: -142.711 Base-Backbone interact. energy: -0.288 local terms energy: -140.971501 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -42.578 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: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -373.434806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.434806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.674722 (E_RNA) where: Base-Base interactions energy: -250.723 where: short stacking energy: -107.278 Base-Backbone interact. energy: -0.166 local terms energy: -122.785398 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -23.379 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -32.326 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -385.368365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.368365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.053991 (E_RNA) where: Base-Base interactions energy: -259.348 where: short stacking energy: -115.628 Base-Backbone interact. energy: -0.091 local terms energy: -126.614884 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -30.351 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: 7 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -340.535255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.535255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.020224 (E_RNA) where: Base-Base interactions energy: -220.390 where: short stacking energy: -103.635 Base-Backbone interact. energy: -1.333 local terms energy: -119.297302 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -28.481 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: 4 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -349.100887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.100887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.098612 (E_RNA) where: Base-Base interactions energy: -220.582 where: short stacking energy: -106.319 Base-Backbone interact. energy: -0.017 local terms energy: -129.499251 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -36.457 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: 9 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -471.092427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.092427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.238926 (E_RNA) where: Base-Base interactions energy: -315.578 where: short stacking energy: -150.070 Base-Backbone interact. energy: -0.017 local terms energy: -155.643903 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -44.288 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: 2, replica: 6 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -465.204308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.204308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.275937 (E_RNA) where: Base-Base interactions energy: -325.697 where: short stacking energy: -135.549 Base-Backbone interact. energy: -0.877 local terms energy: -138.702014 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -40.291 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -460.849699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.849699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.641755 (E_RNA) where: Base-Base interactions energy: -318.213 where: short stacking energy: -145.912 Base-Backbone interact. energy: -0.039 local terms energy: -144.390002 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -44.955 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: 4, replica: 10 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -442.188124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.188124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.305162 (E_RNA) where: Base-Base interactions energy: -301.305 where: short stacking energy: -131.893 Base-Backbone interact. energy: -0.027 local terms energy: -140.972735 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -39.054 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: 5 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -437.694683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.694683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.990666 (E_RNA) where: Base-Base interactions energy: -293.675 where: short stacking energy: -144.112 Base-Backbone interact. energy: -0.281 local terms energy: -144.035043 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -43.429 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -425.541642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.541642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.715540 (E_RNA) where: Base-Base interactions energy: -290.280 where: short stacking energy: -137.411 Base-Backbone interact. energy: 0.959 local terms energy: -136.395043 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -39.825 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -406.802809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.802809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.970646 (E_RNA) where: Base-Base interactions energy: -275.944 where: short stacking energy: -123.315 Base-Backbone interact. energy: -0.045 local terms energy: -130.981220 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -32.516 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -360.875789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.875789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.370260 (E_RNA) where: Base-Base interactions energy: -243.079 where: short stacking energy: -94.180 Base-Backbone interact. energy: -0.291 local terms energy: -118.000697 where: bonds (distance) C4'-P energy: -31.887 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -23.279 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: 4 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -371.089932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.089932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.340677 (E_RNA) where: Base-Base interactions energy: -262.700 where: short stacking energy: -117.131 Base-Backbone interact. energy: 1.499 local terms energy: -110.139336 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -29.661 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -321.639963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.639963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.954258 (E_RNA) where: Base-Base interactions energy: -210.214 where: short stacking energy: -95.718 Base-Backbone interact. energy: -0.144 local terms energy: -113.595978 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -20.667 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -30.794 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: 1, replica: 9 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -470.414636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.414636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.531517 (E_RNA) where: Base-Base interactions energy: -310.040 where: short stacking energy: -152.346 Base-Backbone interact. energy: -0.022 local terms energy: -160.469379 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -46.259 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: 6 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -470.145329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.145329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.209316 (E_RNA) where: Base-Base interactions energy: -320.394 where: short stacking energy: -129.110 Base-Backbone interact. energy: 0.068 local terms energy: -149.883248 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -40.414 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: 1 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -457.142438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.142438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.778339 (E_RNA) where: Base-Base interactions energy: -320.331 where: short stacking energy: -145.829 Base-Backbone interact. energy: -0.646 local terms energy: -137.801750 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -43.674 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -445.843205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.843205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.125929 (E_RNA) where: Base-Base interactions energy: -305.588 where: short stacking energy: -144.513 Base-Backbone interact. energy: -0.752 local terms energy: -139.785968 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -42.316 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: 10 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -430.718492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.718492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.070967 (E_RNA) where: Base-Base interactions energy: -282.548 where: short stacking energy: -135.978 Base-Backbone interact. energy: -0.114 local terms energy: -150.409443 where: bonds (distance) C4'-P energy: -29.570 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -38.926 Dist. restrs. and SS energy: 2.352 (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: 8 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -438.227574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.227574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.357625 (E_RNA) where: Base-Base interactions energy: -305.880 where: short stacking energy: -134.360 Base-Backbone interact. energy: -0.141 local terms energy: -132.336566 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -36.783 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -411.736731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.736731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.920962 (E_RNA) where: Base-Base interactions energy: -278.999 where: short stacking energy: -132.039 Base-Backbone interact. energy: -0.262 local terms energy: -132.660308 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -38.652 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: 4 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -381.536051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.536051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.154060 (E_RNA) where: Base-Base interactions energy: -263.362 where: short stacking energy: -115.256 Base-Backbone interact. energy: 0.386 local terms energy: -120.177762 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -35.524 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: 2 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -328.402648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.402648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.999038 (E_RNA) where: Base-Base interactions energy: -222.453 where: short stacking energy: -96.601 Base-Backbone interact. energy: -0.228 local terms energy: -106.318389 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -20.635 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -26.673 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: 10, replica: 7 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -355.247492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.247492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.861103 (E_RNA) where: Base-Base interactions energy: -242.102 where: short stacking energy: -110.211 Base-Backbone interact. energy: -0.208 local terms energy: -113.551632 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -24.848 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: 1, replica: 6 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -463.175259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.175259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.231780 (E_RNA) where: Base-Base interactions energy: -337.418 where: short stacking energy: -139.590 Base-Backbone interact. energy: -0.825 local terms energy: -124.988204 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -35.294 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -466.472039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.472039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.647644 (E_RNA) where: Base-Base interactions energy: -307.300 where: short stacking energy: -145.448 Base-Backbone interact. energy: -0.010 local terms energy: -159.337195 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -45.084 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: 1 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -459.422712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.422712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.940668 (E_RNA) where: Base-Base interactions energy: -306.812 where: short stacking energy: -136.899 Base-Backbone interact. energy: -0.444 local terms energy: -152.684337 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -44.526 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -452.126277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.126277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.520944 (E_RNA) where: Base-Base interactions energy: -307.084 where: short stacking energy: -142.731 Base-Backbone interact. energy: -0.479 local terms energy: -144.957881 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -47.272 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -431.744852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.744852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.865329 (E_RNA) where: Base-Base interactions energy: -292.616 where: short stacking energy: -121.758 Base-Backbone interact. energy: -0.526 local terms energy: -138.723325 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -39.241 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: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -435.671702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.671702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.884610 (E_RNA) where: Base-Base interactions energy: -294.848 where: short stacking energy: -142.872 Base-Backbone interact. energy: -0.376 local terms energy: -140.660205 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -40.549 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: 7, replica: 3 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -418.940159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.940159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.462150 (E_RNA) where: Base-Base interactions energy: -284.851 where: short stacking energy: -130.053 Base-Backbone interact. energy: -0.291 local terms energy: -135.319364 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -44.991 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: 8, replica: 4 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -368.548231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.548231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.608193 (E_RNA) where: Base-Base interactions energy: -237.555 where: short stacking energy: -111.250 Base-Backbone interact. energy: 1.856 local terms energy: -132.909036 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -32.337 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -355.803359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.803359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.787420 (E_RNA) where: Base-Base interactions energy: -242.050 where: short stacking energy: -105.255 Base-Backbone interact. energy: -0.313 local terms energy: -115.423639 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -32.566 Dist. restrs. and SS energy: 1.984 (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: 2 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -344.326984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.326984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.878476 (E_RNA) where: Base-Base interactions energy: -225.846 where: short stacking energy: -98.865 Base-Backbone interact. energy: -1.905 local terms energy: -117.127459 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -33.737 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: 6 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -470.623598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.623598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.710183 (E_RNA) where: Base-Base interactions energy: -329.171 where: short stacking energy: -137.319 Base-Backbone interact. energy: -0.301 local terms energy: -141.238614 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -38.445 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: 1 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -463.134959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.134959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.269482 (E_RNA) where: Base-Base interactions energy: -323.581 where: short stacking energy: -146.622 Base-Backbone interact. energy: -0.011 local terms energy: -140.677242 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -45.427 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: 3, replica: 9 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -456.430954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.430954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.720786 (E_RNA) where: Base-Base interactions energy: -309.506 where: short stacking energy: -139.681 Base-Backbone interact. energy: -0.011 local terms energy: -147.203507 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -43.261 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: 5 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -440.740002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.740002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.939977 (E_RNA) where: Base-Base interactions energy: -301.102 where: short stacking energy: -124.357 Base-Backbone interact. energy: -0.111 local terms energy: -139.727161 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -42.303 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: 8 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -431.422476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.422476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.828107 (E_RNA) where: Base-Base interactions energy: -293.093 where: short stacking energy: -139.504 Base-Backbone interact. energy: -0.027 local terms energy: -138.708134 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -44.304 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: 6, replica: 3 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -419.003400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.003400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.105867 (E_RNA) where: Base-Base interactions energy: -291.609 where: short stacking energy: -133.980 Base-Backbone interact. energy: -0.222 local terms energy: -127.275191 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -41.728 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: 10 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -403.371545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.371545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.678582 (E_RNA) where: Base-Base interactions energy: -278.536 where: short stacking energy: -127.678 Base-Backbone interact. energy: 0.346 local terms energy: -125.488469 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -35.010 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: 7 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -368.974851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.974851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.121419 (E_RNA) where: Base-Base interactions energy: -238.482 where: short stacking energy: -105.086 Base-Backbone interact. energy: -0.777 local terms energy: -129.861982 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -31.618 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -357.795044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.795044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.859989 (E_RNA) where: Base-Base interactions energy: -244.311 where: short stacking energy: -107.072 Base-Backbone interact. energy: -0.009 local terms energy: -113.539884 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -31.639 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -340.003926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.003926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.226857 (E_RNA) where: Base-Base interactions energy: -232.269 where: short stacking energy: -125.018 Base-Backbone interact. energy: -0.315 local terms energy: -107.643559 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -5.683 tors. eta vs tors. theta energy: -29.974 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: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -469.639796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.639796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.858643 (E_RNA) where: Base-Base interactions energy: -324.555 where: short stacking energy: -130.966 Base-Backbone interact. energy: -1.188 local terms energy: -144.116144 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -39.854 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: 1 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -466.625867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.625867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.759463 (E_RNA) where: Base-Base interactions energy: -320.675 where: short stacking energy: -146.391 Base-Backbone interact. energy: -0.280 local terms energy: -146.804706 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -44.956 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: 3, replica: 5 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -454.800730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.800730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.830697 (E_RNA) where: Base-Base interactions energy: -309.780 where: short stacking energy: -145.125 Base-Backbone interact. energy: -0.002 local terms energy: -145.049265 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -44.216 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -444.858053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.858053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.961624 (E_RNA) where: Base-Base interactions energy: -294.018 where: short stacking energy: -141.508 Base-Backbone interact. energy: -0.496 local terms energy: -150.447780 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -44.611 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: 3 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -443.622408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.622408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.695045 (E_RNA) where: Base-Base interactions energy: -304.307 where: short stacking energy: -139.836 Base-Backbone interact. energy: -0.634 local terms energy: -138.754720 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -42.628 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -416.781784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.781784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.993440 (E_RNA) where: Base-Base interactions energy: -277.277 where: short stacking energy: -133.208 Base-Backbone interact. energy: -0.716 local terms energy: -139.000720 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -42.818 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -405.591278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.591278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.894660 (E_RNA) where: Base-Base interactions energy: -271.639 where: short stacking energy: -118.034 Base-Backbone interact. energy: -0.027 local terms energy: -134.228930 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -41.447 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: 7 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -395.325142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.325142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.702914 (E_RNA) where: Base-Base interactions energy: -269.961 where: short stacking energy: -126.607 Base-Backbone interact. energy: -0.689 local terms energy: -125.052407 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -36.082 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: 9, replica: 2 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -359.975805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.975805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.692985 (E_RNA) where: Base-Base interactions energy: -253.766 where: short stacking energy: -103.070 Base-Backbone interact. energy: -0.609 local terms energy: -106.317827 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -26.603 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: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -362.798404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.798404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.073511 (E_RNA) where: Base-Base interactions energy: -240.713 where: short stacking energy: -122.071 Base-Backbone interact. energy: -0.097 local terms energy: -122.263549 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -37.500 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: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -469.566261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.566261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.732731 (E_RNA) where: Base-Base interactions energy: -326.987 where: short stacking energy: -132.918 Base-Backbone interact. energy: -0.751 local terms energy: -141.994467 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -36.250 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -474.010100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.010100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.250948 (E_RNA) where: Base-Base interactions energy: -313.378 where: short stacking energy: -152.490 Base-Backbone interact. energy: -0.376 local terms energy: -160.497218 where: bonds (distance) C4'-P energy: -30.584 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -47.926 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: 1 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -465.671399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.671399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.716200 (E_RNA) where: Base-Base interactions energy: -315.175 where: short stacking energy: -156.252 Base-Backbone interact. energy: -0.579 local terms energy: -149.961730 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -45.813 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -447.424908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.424908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.453560 (E_RNA) where: Base-Base interactions energy: -307.721 where: short stacking energy: -147.313 Base-Backbone interact. energy: -0.170 local terms energy: -139.561887 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -46.012 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -421.645861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.645861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.986207 (E_RNA) where: Base-Base interactions energy: -287.827 where: short stacking energy: -128.392 Base-Backbone interact. energy: -0.074 local terms energy: -134.085029 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -34.946 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: 10 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -404.753488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.753488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.825174 (E_RNA) where: Base-Base interactions energy: -271.978 where: short stacking energy: -123.166 Base-Backbone interact. energy: -0.272 local terms energy: -133.574841 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -38.404 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: 7, replica: 8 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -410.112230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.112230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.379827 (E_RNA) where: Base-Base interactions energy: -282.469 where: short stacking energy: -132.276 Base-Backbone interact. energy: -0.005 local terms energy: -127.906493 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -38.231 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: 2 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -373.203899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.203899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.304686 (E_RNA) where: Base-Base interactions energy: -250.363 where: short stacking energy: -123.067 Base-Backbone interact. energy: -0.676 local terms energy: -122.265074 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -37.120 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -389.625634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.625634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.910519 (E_RNA) where: Base-Base interactions energy: -267.087 where: short stacking energy: -119.101 Base-Backbone interact. energy: -0.160 local terms energy: -122.663316 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -22.171 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -37.106 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: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -339.188936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.188936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.101305 (E_RNA) where: Base-Base interactions energy: -230.316 where: short stacking energy: -107.444 Base-Backbone interact. energy: -0.283 local terms energy: -109.502291 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -27.416 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -471.981138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.981138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.043500 (E_RNA) where: Base-Base interactions energy: -329.748 where: short stacking energy: -141.801 Base-Backbone interact. energy: -1.115 local terms energy: -141.180721 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -43.120 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -459.950110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.950110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.174126 (E_RNA) where: Base-Base interactions energy: -301.196 where: short stacking energy: -142.395 Base-Backbone interact. energy: -0.048 local terms energy: -158.930113 where: bonds (distance) C4'-P energy: -32.898 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -45.476 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: 1 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -451.225334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.225334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.397905 (E_RNA) where: Base-Base interactions energy: -303.287 where: short stacking energy: -147.673 Base-Backbone interact. energy: -0.356 local terms energy: -147.754711 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -31.970 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -42.714 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: 416 Temperature: 1.050000 Total energy: -448.854486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.854486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.337402 (E_RNA) where: Base-Base interactions energy: -315.600 where: short stacking energy: -134.038 Base-Backbone interact. energy: 0.233 local terms energy: -133.970552 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -39.571 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: 5, replica: 10 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -425.962549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.962549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.057433 (E_RNA) where: Base-Base interactions energy: -288.735 where: short stacking energy: -126.432 Base-Backbone interact. energy: -0.005 local terms energy: -137.316846 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -41.521 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: 9 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -423.368070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.368070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.004841 (E_RNA) where: Base-Base interactions energy: -284.575 where: short stacking energy: -115.052 Base-Backbone interact. energy: -0.379 local terms energy: -139.051498 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -37.168 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: 7, replica: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -391.780783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.780783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.534308 (E_RNA) where: Base-Base interactions energy: -258.483 where: short stacking energy: -124.536 Base-Backbone interact. energy: -0.281 local terms energy: -133.770562 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -39.742 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: 8, replica: 8 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -380.814116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.814116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.995514 (E_RNA) where: Base-Base interactions energy: -254.105 where: short stacking energy: -132.075 Base-Backbone interact. energy: -0.269 local terms energy: -126.621342 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -39.689 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: 7 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -397.375483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.375483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.890398 (E_RNA) where: Base-Base interactions energy: -267.723 where: short stacking energy: -118.055 Base-Backbone interact. energy: -0.432 local terms energy: -129.734810 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -37.276 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: 10, replica: 4 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -346.963422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.963422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.671348 (E_RNA) where: Base-Base interactions energy: -233.395 where: short stacking energy: -95.467 Base-Backbone interact. energy: -0.431 local terms energy: -115.845673 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -32.933 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: 1, replica: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -471.065871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.065871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.371857 (E_RNA) where: Base-Base interactions energy: -320.280 where: short stacking energy: -140.623 Base-Backbone interact. energy: -0.998 local terms energy: -150.094485 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -40.820 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: 1 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -464.326784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.326784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.419562 (E_RNA) where: Base-Base interactions energy: -317.688 where: short stacking energy: -158.443 Base-Backbone interact. energy: -0.083 local terms energy: -146.647734 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -46.386 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -460.686373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.686373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.783113 (E_RNA) where: Base-Base interactions energy: -310.717 where: short stacking energy: -148.091 Base-Backbone interact. energy: -0.002 local terms energy: -150.064753 where: bonds (distance) C4'-P energy: -31.301 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -42.791 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: 417 Temperature: 1.050000 Total energy: -439.823498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.823498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.021116 (E_RNA) where: Base-Base interactions energy: -298.895 where: short stacking energy: -128.802 Base-Backbone interact. energy: -0.520 local terms energy: -140.606286 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -40.324 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: 5, replica: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -459.828104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.828104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.141728 (E_RNA) where: Base-Base interactions energy: -316.338 where: short stacking energy: -136.129 Base-Backbone interact. energy: -0.396 local terms energy: -143.407296 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -40.443 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: 6, replica: 9 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -384.641187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.641187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.958776 (E_RNA) where: Base-Base interactions energy: -269.203 where: short stacking energy: -108.101 Base-Backbone interact. energy: -1.307 local terms energy: -114.449478 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -22.434 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -29.168 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: 7, replica: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -371.395028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.395028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.260319 (E_RNA) where: Base-Base interactions energy: -241.959 where: short stacking energy: -111.642 Base-Backbone interact. energy: 3.430 local terms energy: -133.731276 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -37.573 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: 8, replica: 7 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -367.895880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.895880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.489616 (E_RNA) where: Base-Base interactions energy: -238.433 where: short stacking energy: -111.752 Base-Backbone interact. energy: 0.177 local terms energy: -132.233666 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -34.075 Dist. restrs. and SS energy: 2.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -387.567309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.567309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.832342 (E_RNA) where: Base-Base interactions energy: -268.518 where: short stacking energy: -104.898 Base-Backbone interact. energy: -1.236 local terms energy: -118.077959 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -20.631 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -34.632 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: 4 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -343.077870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.077870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.119056 (E_RNA) where: Base-Base interactions energy: -225.700 where: short stacking energy: -107.611 Base-Backbone interact. energy: 0.075 local terms energy: -118.494130 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -30.513 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -473.307929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.307929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.466727 (E_RNA) where: Base-Base interactions energy: -324.132 where: short stacking energy: -153.640 Base-Backbone interact. energy: -0.245 local terms energy: -149.089468 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -44.521 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: 6 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -453.183352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.183352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.485348 (E_RNA) where: Base-Base interactions energy: -310.781 where: short stacking energy: -130.822 Base-Backbone interact. energy: -0.370 local terms energy: -142.334105 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -37.853 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: 10 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -449.903921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.903921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.237891 (E_RNA) where: Base-Base interactions energy: -311.242 where: short stacking energy: -125.986 Base-Backbone interact. energy: 0.303 local terms energy: -139.299547 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -38.918 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -440.739956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.739956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.823416 (E_RNA) where: Base-Base interactions energy: -296.303 where: short stacking energy: -137.849 Base-Backbone interact. energy: -0.005 local terms energy: -144.515969 where: bonds (distance) C4'-P energy: -30.369 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -41.623 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -449.198384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.198384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.285584 (E_RNA) where: Base-Base interactions energy: -301.126 where: short stacking energy: -136.660 Base-Backbone interact. energy: -0.360 local terms energy: -147.799571 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -40.463 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: 418 Temperature: 1.150000 Total energy: -409.382709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.382709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.303606 (E_RNA) where: Base-Base interactions energy: -293.324 where: short stacking energy: -135.279 Base-Backbone interact. energy: -0.139 local terms energy: -116.840855 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -39.685 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: 7, replica: 7 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -388.344631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.344631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.591217 (E_RNA) where: Base-Base interactions energy: -264.146 where: short stacking energy: -123.723 Base-Backbone interact. energy: -0.006 local terms energy: -124.439328 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -32.224 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: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -370.472075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.472075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.164782 (E_RNA) where: Base-Base interactions energy: -250.844 where: short stacking energy: -118.620 Base-Backbone interact. energy: -0.010 local terms energy: -120.311100 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -39.626 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: 9, replica: 8 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -361.935743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.935743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.109794 (E_RNA) where: Base-Base interactions energy: -252.358 where: short stacking energy: -100.592 Base-Backbone interact. energy: -1.300 local terms energy: -109.452098 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -21.085 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -29.085 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -345.110226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.110226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.327627 (E_RNA) where: Base-Base interactions energy: -235.127 where: short stacking energy: -110.564 Base-Backbone interact. energy: -0.589 local terms energy: -109.612147 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -22.881 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -27.877 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: 1, replica: 1 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -470.222609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.222609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.272531 (E_RNA) where: Base-Base interactions energy: -322.339 where: short stacking energy: -155.654 Base-Backbone interact. energy: -0.396 local terms energy: -147.537775 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -45.585 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: 6 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -467.283071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.283071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.807071 (E_RNA) where: Base-Base interactions energy: -318.457 where: short stacking energy: -146.718 Base-Backbone interact. energy: -0.016 local terms energy: -149.334570 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -48.047 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -451.956872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.956872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.050957 (E_RNA) where: Base-Base interactions energy: -310.240 where: short stacking energy: -133.072 Base-Backbone interact. energy: -0.033 local terms energy: -141.777664 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -38.867 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: 3 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -450.784977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.784977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.276906 (E_RNA) where: Base-Base interactions energy: -314.234 where: short stacking energy: -153.480 Base-Backbone interact. energy: -0.595 local terms energy: -136.447305 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -46.530 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: 5, replica: 5 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -415.675162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.675162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.882396 (E_RNA) where: Base-Base interactions energy: -273.628 where: short stacking energy: -123.292 Base-Backbone interact. energy: -0.266 local terms energy: -141.988410 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -32.075 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -33.183 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: 7 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -389.942492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.942492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.074200 (E_RNA) where: Base-Base interactions energy: -266.316 where: short stacking energy: -116.321 Base-Backbone interact. energy: -0.493 local terms energy: -123.265717 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -34.503 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -425.023681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.023681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.504232 (E_RNA) where: Base-Base interactions energy: -289.108 where: short stacking energy: -130.388 Base-Backbone interact. energy: -0.627 local terms energy: -135.769528 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -37.000 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: 8 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -392.774387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.774387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.731075 (E_RNA) where: Base-Base interactions energy: -268.371 where: short stacking energy: -118.666 Base-Backbone interact. energy: -0.611 local terms energy: -125.749840 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -33.339 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: 9, replica: 2 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -370.285496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.285496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.670417 (E_RNA) where: Base-Base interactions energy: -235.869 where: short stacking energy: -109.951 Base-Backbone interact. energy: -0.288 local terms energy: -134.514277 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -30.104 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: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -355.918159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.918159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.063776 (E_RNA) where: Base-Base interactions energy: -246.392 where: short stacking energy: -116.105 Base-Backbone interact. energy: 1.001 local terms energy: -110.672643 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -16.591 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -29.928 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -463.898639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.898639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.817350 (E_RNA) where: Base-Base interactions energy: -313.129 where: short stacking energy: -146.384 Base-Backbone interact. energy: -0.065 local terms energy: -152.623422 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -44.987 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -464.489084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.489084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.067883 (E_RNA) where: Base-Base interactions energy: -305.346 where: short stacking energy: -152.919 Base-Backbone interact. energy: -0.217 local terms energy: -159.505663 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -46.906 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: 3, replica: 10 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -459.041876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.041876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.228707 (E_RNA) where: Base-Base interactions energy: -320.587 where: short stacking energy: -136.131 Base-Backbone interact. energy: -0.035 local terms energy: -138.606843 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -41.821 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: 3 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -461.258363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.258363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.320889 (E_RNA) where: Base-Base interactions energy: -306.462 where: short stacking energy: -133.504 Base-Backbone interact. energy: -1.433 local terms energy: -153.426798 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -43.138 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: 420 Temperature: 1.100000 Total energy: -401.834254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.834254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.167655 (E_RNA) where: Base-Base interactions energy: -276.773 where: short stacking energy: -112.816 Base-Backbone interact. energy: -1.036 local terms energy: -126.358995 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -33.732 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: 6, replica: 5 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -419.897494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.897494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.579879 (E_RNA) where: Base-Base interactions energy: -293.333 where: short stacking energy: -124.731 Base-Backbone interact. energy: -0.269 local terms energy: -127.978002 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -39.863 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: 7, replica: 9 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -416.872655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.872655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.327100 (E_RNA) where: Base-Base interactions energy: -290.460 where: short stacking energy: -126.594 Base-Backbone interact. energy: -0.083 local terms energy: -128.784425 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -40.365 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -402.478663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.478663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.745084 (E_RNA) where: Base-Base interactions energy: -265.896 where: short stacking energy: -116.165 Base-Backbone interact. energy: -0.003 local terms energy: -136.845654 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -38.968 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: 9, replica: 4 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -364.542407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.542407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.239375 (E_RNA) where: Base-Base interactions energy: -238.002 where: short stacking energy: -116.623 Base-Backbone interact. energy: -0.062 local terms energy: -127.174639 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -16.909 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -34.125 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -341.688096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.688096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.546970 (E_RNA) where: Base-Base interactions energy: -220.573 where: short stacking energy: -110.235 Base-Backbone interact. energy: -0.031 local terms energy: -121.942921 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -8.625 tors. eta vs tors. theta energy: -32.655 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)