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-0129cf3e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/cap-0129cf3e/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-0129cf3e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/cap-0129cf3e/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-0129cf3e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/cap-0129cf3e/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-0129cf3e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/cap-0129cf3e/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-0129cf3e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/cap-0129cf3e/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-0129cf3e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/cap-0129cf3e/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-0129cf3e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/cap-0129cf3e/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-0129cf3e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/cap-0129cf3e/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-0129cf3e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/cap-0129cf3e/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-0129cf3e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/cap-0129cf3e/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: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -360.106474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.106474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.280153 (E_RNA) where: Base-Base interactions energy: -244.749 where: short stacking energy: -110.219 Base-Backbone interact. energy: -0.430 local terms energy: -115.100848 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -27.864 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -345.292307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.292307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.813865 (E_RNA) where: Base-Base interactions energy: -237.387 where: short stacking energy: -100.236 Base-Backbone interact. energy: -0.841 local terms energy: -107.586105 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -25.651 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -353.759484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.759484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.129610 (E_RNA) where: Base-Base interactions energy: -238.848 where: short stacking energy: -104.719 Base-Backbone interact. energy: -1.314 local terms energy: -113.967692 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -26.032 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -315.552818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.552818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.079892 (E_RNA) where: Base-Base interactions energy: -212.781 where: short stacking energy: -95.023 Base-Backbone interact. energy: 0.794 local terms energy: -104.092667 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -7.016 tors. eta vs tors. theta energy: -26.962 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -439.402892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.402892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.477823 (E_RNA) where: Base-Base interactions energy: -295.599 where: short stacking energy: -137.716 Base-Backbone interact. energy: -0.828 local terms energy: -147.050594 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -35.107 Dist. restrs. and SS energy: 4.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -425.627475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.627475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.091441 (E_RNA) where: Base-Base interactions energy: -295.242 where: short stacking energy: -133.861 Base-Backbone interact. energy: -0.005 local terms energy: -133.843876 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -36.735 Dist. restrs. and SS energy: 3.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 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: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -390.777008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.777008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.436436 (E_RNA) where: Base-Base interactions energy: -260.470 where: short stacking energy: -128.096 Base-Backbone interact. energy: -0.015 local terms energy: -130.951927 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -39.743 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -296.414348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.414348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.058933 (E_RNA) where: Base-Base interactions energy: -194.247 where: short stacking energy: -95.107 Base-Backbone interact. energy: -0.503 local terms energy: -103.308595 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -24.318 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 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: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -353.336190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.336190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.646715 (E_RNA) where: Base-Base interactions energy: -243.787 where: short stacking energy: -108.764 Base-Backbone interact. energy: -0.164 local terms energy: -111.695583 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -28.057 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: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -348.428894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.428894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.856354 (E_RNA) where: Base-Base interactions energy: -230.046 where: short stacking energy: -102.456 Base-Backbone interact. energy: 1.318 local terms energy: -120.127465 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -31.737 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -443.679252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.679252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.921769 (E_RNA) where: Base-Base interactions energy: -308.848 where: short stacking energy: -139.680 Base-Backbone interact. energy: -0.101 local terms energy: -138.973164 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -39.152 Dist. restrs. and SS energy: 4.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -444.866366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.866366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.201803 (E_RNA) where: Base-Base interactions energy: -307.719 where: short stacking energy: -142.642 Base-Backbone interact. energy: 0.448 local terms energy: -139.930677 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -40.857 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -416.657730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.657730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.758689 (E_RNA) where: Base-Base interactions energy: -286.713 where: short stacking energy: -131.388 Base-Backbone interact. energy: -0.007 local terms energy: -130.039032 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -36.909 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 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: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -409.318791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.318791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.413579 (E_RNA) where: Base-Base interactions energy: -280.502 where: short stacking energy: -116.157 Base-Backbone interact. energy: -0.446 local terms energy: -128.465648 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -28.077 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 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: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -353.316273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.316273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.883807 (E_RNA) where: Base-Base interactions energy: -230.850 where: short stacking energy: -103.902 Base-Backbone interact. energy: -0.489 local terms energy: -122.544167 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -32.971 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -348.395120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.395120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.110627 (E_RNA) where: Base-Base interactions energy: -227.222 where: short stacking energy: -105.945 Base-Backbone interact. energy: 0.016 local terms energy: -126.905182 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -25.918 Dist. restrs. and SS energy: 5.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -441.536218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.536218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.367833 (E_RNA) where: Base-Base interactions energy: -299.982 where: short stacking energy: -129.463 Base-Backbone interact. energy: -0.876 local terms energy: -144.510117 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -38.459 Dist. restrs. and SS energy: 3.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -449.375100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.375100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.035795 (E_RNA) where: Base-Base interactions energy: -294.622 where: short stacking energy: -151.043 Base-Backbone interact. energy: -0.294 local terms energy: -155.120707 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -43.582 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: 3, replica: 7 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -434.265577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.265577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.496787 (E_RNA) where: Base-Base interactions energy: -288.297 where: short stacking energy: -133.785 Base-Backbone interact. energy: -0.645 local terms energy: -145.554200 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -36.827 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: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -419.222418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.222418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.232742 (E_RNA) where: Base-Base interactions energy: -293.110 where: short stacking energy: -128.353 Base-Backbone interact. energy: -1.455 local terms energy: -125.667465 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -33.221 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 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: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -390.867612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.867612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.059848 (E_RNA) where: Base-Base interactions energy: -264.291 where: short stacking energy: -121.649 Base-Backbone interact. energy: 0.578 local terms energy: -129.346219 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -38.584 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: 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: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -364.001607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.001607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.125428 (E_RNA) where: Base-Base interactions energy: -256.671 where: short stacking energy: -113.136 Base-Backbone interact. energy: 1.531 local terms energy: -109.985620 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -7.015 tors. eta vs tors. theta energy: -33.692 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -455.803389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.803389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.947552 (E_RNA) where: Base-Base interactions energy: -301.329 where: short stacking energy: -152.650 Base-Backbone interact. energy: -0.006 local terms energy: -154.613315 where: bonds (distance) C4'-P energy: -29.926 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -45.779 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: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -427.228760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.228760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.515707 (E_RNA) where: Base-Base interactions energy: -289.979 where: short stacking energy: -127.099 Base-Backbone interact. energy: -0.625 local terms energy: -141.911820 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -35.136 Dist. restrs. and SS energy: 5.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -427.164632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.164632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.281803 (E_RNA) where: Base-Base interactions energy: -289.518 where: short stacking energy: -126.494 Base-Backbone interact. energy: -0.817 local terms energy: -136.946071 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -31.212 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -431.704388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.704388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.994617 (E_RNA) where: Base-Base interactions energy: -302.852 where: short stacking energy: -130.558 Base-Backbone interact. energy: -0.065 local terms energy: -129.077066 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -36.327 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 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: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -391.052128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.052128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.869234 (E_RNA) where: Base-Base interactions energy: -266.840 where: short stacking energy: -122.763 Base-Backbone interact. energy: -1.141 local terms energy: -124.887767 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -31.432 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -359.207033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.207033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.411502 (E_RNA) where: Base-Base interactions energy: -249.728 where: short stacking energy: -112.493 Base-Backbone interact. energy: 2.479 local terms energy: -112.162663 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -9.922 tors. eta vs tors. theta energy: -32.674 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: 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: -456.783493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.783493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.807927 (E_RNA) where: Base-Base interactions energy: -311.083 where: short stacking energy: -149.554 Base-Backbone interact. energy: -0.056 local terms energy: -145.669300 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -43.691 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -436.791017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.791017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.001388 (E_RNA) where: Base-Base interactions energy: -301.995 where: short stacking energy: -132.826 Base-Backbone interact. energy: -0.087 local terms energy: -134.919456 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -33.116 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: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -434.824693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.824693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.011303 (E_RNA) where: Base-Base interactions energy: -301.234 where: short stacking energy: -124.681 Base-Backbone interact. energy: -0.891 local terms energy: -138.886354 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -37.956 Dist. restrs. and SS energy: 6.187 (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: 7 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -439.609619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.609619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.722477 (E_RNA) where: Base-Base interactions energy: -303.526 where: short stacking energy: -132.446 Base-Backbone interact. energy: -0.079 local terms energy: -136.117441 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -37.310 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: 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: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -386.475087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.475087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.851739 (E_RNA) where: Base-Base interactions energy: -257.030 where: short stacking energy: -126.190 Base-Backbone interact. energy: 0.754 local terms energy: -130.575890 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -34.877 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: 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: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -372.748096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.748096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.925733 (E_RNA) where: Base-Base interactions energy: -240.740 where: short stacking energy: -102.872 Base-Backbone interact. energy: 0.502 local terms energy: -132.687531 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -31.617 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 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: -464.902128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.902128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.516530 (E_RNA) where: Base-Base interactions energy: -317.857 where: short stacking energy: -151.656 Base-Backbone interact. energy: 0.045 local terms energy: -148.704174 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -45.018 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: 2, replica: 6 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -445.825386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.825386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.017411 (E_RNA) where: Base-Base interactions energy: -303.535 where: short stacking energy: -129.842 Base-Backbone interact. energy: -0.828 local terms energy: -141.653932 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -33.966 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -460.941464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.941464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.091126 (E_RNA) where: Base-Base interactions energy: -309.600 where: short stacking energy: -140.853 Base-Backbone interact. energy: -0.309 local terms energy: -151.182970 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -41.669 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -422.529494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.529494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.734224 (E_RNA) where: Base-Base interactions energy: -301.770 where: short stacking energy: -131.853 Base-Backbone interact. energy: -0.113 local terms energy: -126.851647 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -33.481 Dist. restrs. and SS energy: 6.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -385.658394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.658394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.548733 (E_RNA) where: Base-Base interactions energy: -258.087 where: short stacking energy: -125.554 Base-Backbone interact. energy: -0.485 local terms energy: -128.977639 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -36.210 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: 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: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -374.542890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.542890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.903130 (E_RNA) where: Base-Base interactions energy: -243.439 where: short stacking energy: -113.290 Base-Backbone interact. energy: -0.087 local terms energy: -131.377578 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -28.591 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -346.856224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.856224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.234191 (E_RNA) where: Base-Base interactions energy: -239.171 where: short stacking energy: -91.258 Base-Backbone interact. energy: -0.296 local terms energy: -113.767805 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -27.003 Dist. restrs. and SS energy: 6.378 (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: 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: -473.410384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.410384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.480758 (E_RNA) where: Base-Base interactions energy: -327.533 where: short stacking energy: -151.016 Base-Backbone interact. energy: -0.074 local terms energy: -146.874236 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -47.189 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -469.508775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.508775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.840739 (E_RNA) where: Base-Base interactions energy: -321.155 where: short stacking energy: -144.028 Base-Backbone interact. energy: -0.369 local terms energy: -148.316856 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -41.884 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: 3, replica: 6 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -435.681019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.681019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.818741 (E_RNA) where: Base-Base interactions energy: -308.353 where: short stacking energy: -137.351 Base-Backbone interact. energy: -0.295 local terms energy: -127.170900 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -33.639 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: 11 Temperature: 1.050000 Total energy: -448.323847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.323847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.512584 (E_RNA) where: Base-Base interactions energy: -306.580 where: short stacking energy: -142.115 Base-Backbone interact. energy: -0.428 local terms energy: -141.504605 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -45.075 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -414.014341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.014341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.226977 (E_RNA) where: Base-Base interactions energy: -283.271 where: short stacking energy: -128.794 Base-Backbone interact. energy: -0.286 local terms energy: -135.669782 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -36.730 Dist. restrs. and SS energy: 5.213 (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: 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: 8 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -363.498218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.498218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.751562 (E_RNA) where: Base-Base interactions energy: -244.926 where: short stacking energy: -112.860 Base-Backbone interact. energy: -0.188 local terms energy: -118.637143 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -25.098 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -345.847549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.847549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.582011 (E_RNA) where: Base-Base interactions energy: -228.167 where: short stacking energy: -103.833 Base-Backbone interact. energy: -0.104 local terms energy: -126.310629 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -29.274 Dist. restrs. and SS energy: 8.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 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: 4 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -460.474547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.474547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.853559 (E_RNA) where: Base-Base interactions energy: -312.767 where: short stacking energy: -135.193 Base-Backbone interact. energy: -0.032 local terms energy: -148.054905 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -38.341 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -461.471464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.471464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.105948 (E_RNA) where: Base-Base interactions energy: -309.917 where: short stacking energy: -135.585 Base-Backbone interact. energy: -0.099 local terms energy: -152.089757 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -41.050 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: 3, replica: 6 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -439.171950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.171950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.252291 (E_RNA) where: Base-Base interactions energy: -304.907 where: short stacking energy: -134.932 Base-Backbone interact. energy: -0.746 local terms energy: -133.598660 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -31.778 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: 9 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -441.278515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.278515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.378500 (E_RNA) where: Base-Base interactions energy: -298.963 where: short stacking energy: -137.059 Base-Backbone interact. energy: -0.293 local terms energy: -143.122385 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -43.424 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -389.336398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.336398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.190832 (E_RNA) where: Base-Base interactions energy: -275.119 where: short stacking energy: -120.360 Base-Backbone interact. energy: -0.428 local terms energy: -118.644138 where: bonds (distance) C4'-P energy: -12.011 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -31.207 Dist. restrs. and SS energy: 4.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 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: 2 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -359.543214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.543214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.510168 (E_RNA) where: Base-Base interactions energy: -252.265 where: short stacking energy: -108.744 Base-Backbone interact. energy: 0.703 local terms energy: -114.948566 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -23.710 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -24.796 Dist. restrs. and SS energy: 6.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -366.517265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.517265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.589521 (E_RNA) where: Base-Base interactions energy: -254.600 where: short stacking energy: -118.771 Base-Backbone interact. energy: -0.028 local terms energy: -111.960625 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -33.265 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -320.116800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.116800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.104892 (E_RNA) where: Base-Base interactions energy: -207.082 where: short stacking energy: -105.008 Base-Backbone interact. energy: 1.358 local terms energy: -117.380476 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -9.382 tors. eta vs tors. theta energy: -35.039 Dist. restrs. and SS energy: 2.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -298.652759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.652759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.634179 (E_RNA) where: Base-Base interactions energy: -181.793 where: short stacking energy: -80.731 Base-Backbone interact. energy: -0.375 local terms energy: -120.466411 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -25.194 Dist. restrs. and SS energy: 3.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -462.956523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.956523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.110692 (E_RNA) where: Base-Base interactions energy: -323.686 where: short stacking energy: -139.940 Base-Backbone interact. energy: 0.466 local terms energy: -139.890062 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -39.306 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -464.000125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.000125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.086653 (E_RNA) where: Base-Base interactions energy: -321.088 where: short stacking energy: -130.753 Base-Backbone interact. energy: -0.665 local terms energy: -142.333660 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -39.877 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -426.707800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.707800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.910718 (E_RNA) where: Base-Base interactions energy: -298.584 where: short stacking energy: -119.140 Base-Backbone interact. energy: 0.004 local terms energy: -128.330244 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -33.894 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: 13 Temperature: 1.050000 Total energy: -440.970536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.970536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.096003 (E_RNA) where: Base-Base interactions energy: -295.929 where: short stacking energy: -134.878 Base-Backbone interact. energy: -0.153 local terms energy: -145.013293 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -41.750 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -401.687409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.687409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.878529 (E_RNA) where: Base-Base interactions energy: -278.091 where: short stacking energy: -123.663 Base-Backbone interact. energy: -1.279 local terms energy: -127.509070 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -36.436 Dist. restrs. and SS energy: 5.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 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: 2 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -376.186547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.186547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.609659 (E_RNA) where: Base-Base interactions energy: -253.827 where: short stacking energy: -129.076 Base-Backbone interact. energy: -0.260 local terms energy: -126.522571 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -35.635 Dist. restrs. and SS energy: 4.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -390.810753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.810753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.016395 (E_RNA) where: Base-Base interactions energy: -256.287 where: short stacking energy: -122.866 Base-Backbone interact. energy: -0.531 local terms energy: -134.198090 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -37.298 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -306.955376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.955376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.029333 (E_RNA) where: Base-Base interactions energy: -191.785 where: short stacking energy: -95.185 Base-Backbone interact. energy: -1.116 local terms energy: -119.128694 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -29.287 Dist. restrs. and SS energy: 5.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -354.719415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.719415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.102402 (E_RNA) where: Base-Base interactions energy: -242.447 where: short stacking energy: -117.263 Base-Backbone interact. energy: -0.431 local terms energy: -112.224752 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -28.945 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: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -471.734551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.734551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.753838 (E_RNA) where: Base-Base interactions energy: -328.804 where: short stacking energy: -141.268 Base-Backbone interact. energy: -0.043 local terms energy: -142.906349 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -17.504 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -44.435 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: 4 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -460.688077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.688077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.927051 (E_RNA) where: Base-Base interactions energy: -315.729 where: short stacking energy: -133.741 Base-Backbone interact. energy: -0.205 local terms energy: -144.992881 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -37.512 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -452.851481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.851481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.024315 (E_RNA) where: Base-Base interactions energy: -295.178 where: short stacking energy: -142.639 Base-Backbone interact. energy: -0.439 local terms energy: -157.407008 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -42.040 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: 6 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -427.849911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.849911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.465479 (E_RNA) where: Base-Base interactions energy: -301.186 where: short stacking energy: -119.757 Base-Backbone interact. energy: -0.423 local terms energy: -126.856076 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -30.090 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: 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: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -393.430890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.430890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.977958 (E_RNA) where: Base-Base interactions energy: -278.660 where: short stacking energy: -122.350 Base-Backbone interact. energy: -0.527 local terms energy: -115.791068 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -39.145 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: 7, replica: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -394.042571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.042571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.169662 (E_RNA) where: Base-Base interactions energy: -276.648 where: short stacking energy: -119.252 Base-Backbone interact. energy: -0.211 local terms energy: -119.310037 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -34.716 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: 8, replica: 2 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -371.306801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.306801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.533304 (E_RNA) where: Base-Base interactions energy: -264.182 where: short stacking energy: -109.128 Base-Backbone interact. energy: -0.148 local terms energy: -110.203235 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -19.138 flat angles P-C4'-P energy: -9.798 tors. eta vs tors. theta energy: -32.734 Dist. restrs. and SS energy: 3.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -363.291654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.291654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.708720 (E_RNA) where: Base-Base interactions energy: -239.077 where: short stacking energy: -124.133 Base-Backbone interact. energy: -0.075 local terms energy: -124.556669 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -34.591 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: 5 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -345.405479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.405479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.688371 (E_RNA) where: Base-Base interactions energy: -245.263 where: short stacking energy: -103.677 Base-Backbone interact. energy: 0.146 local terms energy: -100.571918 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -16.487 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -27.602 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: 1, replica: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -475.411644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.411644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.609585 (E_RNA) where: Base-Base interactions energy: -322.523 where: short stacking energy: -141.569 Base-Backbone interact. energy: -0.124 local terms energy: -152.962613 where: bonds (distance) C4'-P energy: -29.872 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -42.232 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -453.325473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.325473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.579199 (E_RNA) where: Base-Base interactions energy: -314.999 where: short stacking energy: -132.072 Base-Backbone interact. energy: 0.195 local terms energy: -138.775161 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -36.790 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -446.868445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.868445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.011825 (E_RNA) where: Base-Base interactions energy: -309.670 where: short stacking energy: -144.895 Base-Backbone interact. energy: -0.178 local terms energy: -137.163838 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -46.715 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -423.273379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.273379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.593294 (E_RNA) where: Base-Base interactions energy: -297.889 where: short stacking energy: -124.909 Base-Backbone interact. energy: -0.362 local terms energy: -125.341942 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -31.556 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: 10 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -444.941412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.941412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.109704 (E_RNA) where: Base-Base interactions energy: -308.212 where: short stacking energy: -135.374 Base-Backbone interact. energy: -0.056 local terms energy: -136.841433 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -39.475 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: 8 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -406.036527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.036527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.455686 (E_RNA) where: Base-Base interactions energy: -275.433 where: short stacking energy: -135.380 Base-Backbone interact. energy: -0.507 local terms energy: -130.515510 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -37.281 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: 7, replica: 1 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -370.603376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.603376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.633787 (E_RNA) where: Base-Base interactions energy: -251.093 where: short stacking energy: -120.513 Base-Backbone interact. energy: -1.300 local terms energy: -118.241716 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -5.733 tors. eta vs tors. theta energy: -36.960 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -370.663267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.663267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.126775 (E_RNA) where: Base-Base interactions energy: -248.380 where: short stacking energy: -124.062 Base-Backbone interact. energy: 0.222 local terms energy: -122.968383 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -36.853 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -360.701433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.701433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.723421 (E_RNA) where: Base-Base interactions energy: -254.273 where: short stacking energy: -112.432 Base-Backbone interact. energy: -0.568 local terms energy: -112.882164 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -30.883 Dist. restrs. and SS energy: 7.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -350.047826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.047826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.184609 (E_RNA) where: Base-Base interactions energy: -238.339 where: short stacking energy: -104.433 Base-Backbone interact. energy: -0.011 local terms energy: -111.834541 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -18.563 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -34.849 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -471.050933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.050933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.199015 (E_RNA) where: Base-Base interactions energy: -327.909 where: short stacking energy: -132.234 Base-Backbone interact. energy: -0.117 local terms energy: -143.173404 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -31.670 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -41.035 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: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -469.691021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.691021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.776910 (E_RNA) where: Base-Base interactions energy: -317.562 where: short stacking energy: -140.434 Base-Backbone interact. energy: -0.158 local terms energy: -152.056595 where: bonds (distance) C4'-P energy: -29.963 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -44.001 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: 6 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -441.676561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.676561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.946323 (E_RNA) where: Base-Base interactions energy: -301.952 where: short stacking energy: -124.577 Base-Backbone interact. energy: -0.598 local terms energy: -139.395872 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -34.145 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -448.390384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.390384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.558880 (E_RNA) where: Base-Base interactions energy: -302.180 where: short stacking energy: -149.323 Base-Backbone interact. energy: -0.017 local terms energy: -146.362231 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -43.739 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: 10 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -446.629861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.629861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.747139 (E_RNA) where: Base-Base interactions energy: -307.304 where: short stacking energy: -136.420 Base-Backbone interact. energy: -0.767 local terms energy: -138.675708 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -40.113 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: 6, replica: 8 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -375.104291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.104291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.337630 (E_RNA) where: Base-Base interactions energy: -257.488 where: short stacking energy: -108.987 Base-Backbone interact. energy: 0.354 local terms energy: -119.203286 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: -33.626 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: 7, replica: 3 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -373.614814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.614814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.334339 (E_RNA) where: Base-Base interactions energy: -252.819 where: short stacking energy: -110.711 Base-Backbone interact. energy: 2.182 local terms energy: -123.697598 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -21.612 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -37.198 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -401.850546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.850546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.855420 (E_RNA) where: Base-Base interactions energy: -267.220 where: short stacking energy: -116.842 Base-Backbone interact. energy: -0.098 local terms energy: -135.537026 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -40.553 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -355.302304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.302304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.548182 (E_RNA) where: Base-Base interactions energy: -230.267 where: short stacking energy: -100.487 Base-Backbone interact. energy: -1.302 local terms energy: -130.979732 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -35.736 Dist. restrs. and SS energy: 7.246 (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: 2 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -354.447277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.447277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.095066 (E_RNA) where: Base-Base interactions energy: -239.212 where: short stacking energy: -116.617 Base-Backbone interact. energy: -0.036 local terms energy: -119.847290 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -36.367 Dist. restrs. and SS energy: 4.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -471.490484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.490484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.667288 (E_RNA) where: Base-Base interactions energy: -322.312 where: short stacking energy: -143.445 Base-Backbone interact. energy: -0.352 local terms energy: -149.002988 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -40.073 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -463.645727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.645727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.695742 (E_RNA) where: Base-Base interactions energy: -317.264 where: short stacking energy: -140.769 Base-Backbone interact. energy: -0.162 local terms energy: -146.269671 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -42.411 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -441.878183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.878183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.119219 (E_RNA) where: Base-Base interactions energy: -318.993 where: short stacking energy: -127.148 Base-Backbone interact. energy: -0.105 local terms energy: -123.021632 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -32.656 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -450.154757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.154757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.310339 (E_RNA) where: Base-Base interactions energy: -297.064 where: short stacking energy: -134.434 Base-Backbone interact. energy: 0.095 local terms energy: -153.341334 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -45.288 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: 5, replica: 10 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -429.052464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.052464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.339957 (E_RNA) where: Base-Base interactions energy: -301.787 where: short stacking energy: -119.237 Base-Backbone interact. energy: -0.182 local terms energy: -129.371109 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -34.276 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -396.764399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.764399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.255616 (E_RNA) where: Base-Base interactions energy: -272.745 where: short stacking energy: -109.545 Base-Backbone interact. energy: 0.020 local terms energy: -124.530720 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -33.546 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: 7, replica: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -390.534111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.534111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.650399 (E_RNA) where: Base-Base interactions energy: -262.309 where: short stacking energy: -127.828 Base-Backbone interact. energy: -0.895 local terms energy: -127.447007 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -31.709 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: 1 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -396.298654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.298654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.587529 (E_RNA) where: Base-Base interactions energy: -262.809 where: short stacking energy: -113.637 Base-Backbone interact. energy: -0.649 local terms energy: -133.129209 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -37.216 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: 5 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -352.913074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.913074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.057208 (E_RNA) where: Base-Base interactions energy: -243.661 where: short stacking energy: -108.107 Base-Backbone interact. energy: -0.091 local terms energy: -111.305123 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -29.220 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: 10, replica: 2 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -348.857333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.857333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.185122 (E_RNA) where: Base-Base interactions energy: -247.971 where: short stacking energy: -116.418 Base-Backbone interact. energy: -0.273 local terms energy: -104.940680 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -20.482 flat angles P-C4'-P energy: -6.110 tors. eta vs tors. theta energy: -32.979 Dist. restrs. and SS energy: 4.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -474.401239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.401239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.489406 (E_RNA) where: Base-Base interactions energy: -322.186 where: short stacking energy: -148.039 Base-Backbone interact. energy: -0.202 local terms energy: -152.102123 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -47.353 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -453.118089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.118089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.599679 (E_RNA) where: Base-Base interactions energy: -319.621 where: short stacking energy: -131.129 Base-Backbone interact. energy: -0.382 local terms energy: -133.597183 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -40.012 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: 3, replica: 6 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -438.406522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.406522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.554569 (E_RNA) where: Base-Base interactions energy: -310.669 where: short stacking energy: -137.351 Base-Backbone interact. energy: -0.580 local terms energy: -127.305324 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -34.316 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -438.247782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.247782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.369613 (E_RNA) where: Base-Base interactions energy: -301.140 where: short stacking energy: -147.085 Base-Backbone interact. energy: -0.159 local terms energy: -137.070868 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -41.917 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: 18 Temperature: 1.100000 Total energy: -432.788502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.788502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.099357 (E_RNA) where: Base-Base interactions energy: -303.542 where: short stacking energy: -133.678 Base-Backbone interact. energy: -0.499 local terms energy: -129.058452 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -15.101 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -43.936 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: 18 Temperature: 1.150000 Total energy: -392.646003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.646003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.034341 (E_RNA) where: Base-Base interactions energy: -246.634 where: short stacking energy: -122.918 Base-Backbone interact. energy: -0.232 local terms energy: -146.167998 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -36.202 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: 7, replica: 1 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -400.055924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.055924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.545942 (E_RNA) where: Base-Base interactions energy: -277.533 where: short stacking energy: -122.055 Base-Backbone interact. energy: 0.968 local terms energy: -124.980634 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -36.241 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: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -363.770131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.770131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.068587 (E_RNA) where: Base-Base interactions energy: -246.101 where: short stacking energy: -120.368 Base-Backbone interact. energy: 1.435 local terms energy: -119.402933 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -31.017 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: 18 Temperature: 1.300000 Total energy: -352.506041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.506041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.780537 (E_RNA) where: Base-Base interactions energy: -237.528 where: short stacking energy: -113.423 Base-Backbone interact. energy: -0.583 local terms energy: -114.669683 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -30.972 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -328.407237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.407237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.345950 (E_RNA) where: Base-Base interactions energy: -219.544 where: short stacking energy: -100.391 Base-Backbone interact. energy: -0.356 local terms energy: -119.446076 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -16.256 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -29.863 Dist. restrs. and SS energy: 10.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -468.466259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.466259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.535514 (E_RNA) where: Base-Base interactions energy: -322.546 where: short stacking energy: -144.353 Base-Backbone interact. energy: -0.647 local terms energy: -145.342968 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -41.011 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -454.631537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.631537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.784212 (E_RNA) where: Base-Base interactions energy: -313.741 where: short stacking energy: -131.920 Base-Backbone interact. energy: 0.461 local terms energy: -141.504011 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -32.810 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: 19 Temperature: 1.000000 Total energy: -455.414291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.414291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.440765 (E_RNA) where: Base-Base interactions energy: -318.483 where: short stacking energy: -125.980 Base-Backbone interact. energy: -0.737 local terms energy: -136.220820 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -36.754 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: 9 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -446.816531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.816531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.245668 (E_RNA) where: Base-Base interactions energy: -310.606 where: short stacking energy: -145.566 Base-Backbone interact. energy: -0.471 local terms energy: -136.168591 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -43.727 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -430.442534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.442534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.469698 (E_RNA) where: Base-Base interactions energy: -299.489 where: short stacking energy: -129.188 Base-Backbone interact. energy: -0.457 local terms energy: -130.523177 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -37.748 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -426.908957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.908957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.018979 (E_RNA) where: Base-Base interactions energy: -292.869 where: short stacking energy: -138.510 Base-Backbone interact. energy: -0.185 local terms energy: -133.965490 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -42.948 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -388.588789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.588789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.711458 (E_RNA) where: Base-Base interactions energy: -261.035 where: short stacking energy: -125.932 Base-Backbone interact. energy: -0.202 local terms energy: -127.474319 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -35.132 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: 8, replica: 3 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -371.813126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.813126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.067317 (E_RNA) where: Base-Base interactions energy: -244.059 where: short stacking energy: -122.316 Base-Backbone interact. energy: -0.596 local terms energy: -127.413167 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -35.673 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: 5 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -378.520626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.520626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.794239 (E_RNA) where: Base-Base interactions energy: -246.355 where: short stacking energy: -119.169 Base-Backbone interact. energy: -0.895 local terms energy: -131.544139 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -35.864 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -353.227847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.227847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.815526 (E_RNA) where: Base-Base interactions energy: -245.249 where: short stacking energy: -112.546 Base-Backbone interact. energy: -0.014 local terms energy: -113.553112 where: bonds (distance) C4'-P energy: -12.968 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: -35.971 Dist. restrs. and SS energy: 5.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -472.916404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.916404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.955506 (E_RNA) where: Base-Base interactions energy: -327.347 where: short stacking energy: -146.015 Base-Backbone interact. energy: -0.314 local terms energy: -145.294075 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -37.538 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -437.003623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.003623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.275980 (E_RNA) where: Base-Base interactions energy: -305.099 where: short stacking energy: -122.933 Base-Backbone interact. energy: -0.875 local terms energy: -131.302515 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -32.979 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -451.478705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.478705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.591050 (E_RNA) where: Base-Base interactions energy: -307.605 where: short stacking energy: -142.427 Base-Backbone interact. energy: -0.918 local terms energy: -143.067561 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -44.292 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: 4 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -457.097743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.097743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.217909 (E_RNA) where: Base-Base interactions energy: -314.119 where: short stacking energy: -139.288 Base-Backbone interact. energy: -0.400 local terms energy: -142.698175 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -38.292 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: 10 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -436.667640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.667640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.753551 (E_RNA) where: Base-Base interactions energy: -295.322 where: short stacking energy: -130.830 Base-Backbone interact. energy: 0.088 local terms energy: -141.519690 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -42.326 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -428.452956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.452956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.010484 (E_RNA) where: Base-Base interactions energy: -286.782 where: short stacking energy: -135.231 Base-Backbone interact. energy: -0.263 local terms energy: -141.965902 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -43.934 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: 7, replica: 3 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -371.191620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.191620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.731753 (E_RNA) where: Base-Base interactions energy: -249.676 where: short stacking energy: -120.265 Base-Backbone interact. energy: -0.011 local terms energy: -122.045270 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -33.121 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: 8, replica: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -381.173991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.173991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.749648 (E_RNA) where: Base-Base interactions energy: -249.734 where: short stacking energy: -110.895 Base-Backbone interact. energy: -1.873 local terms energy: -132.143016 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -37.629 Dist. restrs. and SS energy: 2.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -360.896659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.896659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.212751 (E_RNA) where: Base-Base interactions energy: -246.628 where: short stacking energy: -113.163 Base-Backbone interact. energy: -0.042 local terms energy: -114.543410 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -21.785 flat angles P-C4'-P energy: -8.570 tors. eta vs tors. theta energy: -34.759 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -345.327425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.327425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.374165 (E_RNA) where: Base-Base interactions energy: -233.373 where: short stacking energy: -107.654 Base-Backbone interact. energy: 0.486 local terms energy: -113.486689 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -29.395 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: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -471.188172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.188172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.374992 (E_RNA) where: Base-Base interactions energy: -327.051 where: short stacking energy: -142.979 Base-Backbone interact. energy: -0.066 local terms energy: -144.258365 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -40.748 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -464.988102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.988102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.256916 (E_RNA) where: Base-Base interactions energy: -310.366 where: short stacking energy: -158.732 Base-Backbone interact. energy: -0.010 local terms energy: -154.880743 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -426.331689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.331689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.513390 (E_RNA) where: Base-Base interactions energy: -292.337 where: short stacking energy: -123.567 Base-Backbone interact. energy: -1.702 local terms energy: -132.473730 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -31.439 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -433.552790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.552790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.312879 (E_RNA) where: Base-Base interactions energy: -298.218 where: short stacking energy: -128.646 Base-Backbone interact. energy: -0.675 local terms energy: -135.420022 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -35.566 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -446.818010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.818010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.937134 (E_RNA) where: Base-Base interactions energy: -308.875 where: short stacking energy: -131.669 Base-Backbone interact. energy: -0.792 local terms energy: -137.269880 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -40.115 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: 21 Temperature: 1.150000 Total energy: -378.481968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.481968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.662792 (E_RNA) where: Base-Base interactions energy: -253.649 where: short stacking energy: -113.386 Base-Backbone interact. energy: 0.716 local terms energy: -125.730055 where: bonds (distance) C4'-P energy: -30.890 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -27.123 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: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -391.273048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.273048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.799183 (E_RNA) where: Base-Base interactions energy: -265.512 where: short stacking energy: -135.400 Base-Backbone interact. energy: -0.477 local terms energy: -126.810459 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -42.611 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -365.519676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.519676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.747198 (E_RNA) where: Base-Base interactions energy: -246.131 where: short stacking energy: -108.818 Base-Backbone interact. energy: 0.136 local terms energy: -119.751630 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -32.303 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: 21 Temperature: 1.300000 Total energy: -392.386218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.386218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.602839 (E_RNA) where: Base-Base interactions energy: -262.441 where: short stacking energy: -122.673 Base-Backbone interact. energy: -0.765 local terms energy: -131.396466 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -18.124 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -43.828 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: 10, replica: 2 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -337.895679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.895679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.432123 (E_RNA) where: Base-Base interactions energy: -222.640 where: short stacking energy: -101.118 Base-Backbone interact. energy: -1.021 local terms energy: -114.771510 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -25.727 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -473.418575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.418575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.478639 (E_RNA) where: Base-Base interactions energy: -334.505 where: short stacking energy: -142.211 Base-Backbone interact. energy: -1.355 local terms energy: -137.617954 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -37.693 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: 22 Temperature: 0.950000 Total energy: -462.288656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.288656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.504110 (E_RNA) where: Base-Base interactions energy: -306.041 where: short stacking energy: -146.045 Base-Backbone interact. energy: -0.671 local terms energy: -155.792399 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -45.158 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -443.151158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.151158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.306644 (E_RNA) where: Base-Base interactions energy: -295.072 where: short stacking energy: -135.615 Base-Backbone interact. energy: -0.114 local terms energy: -149.120280 where: bonds (distance) C4'-P energy: -31.259 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -38.734 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: 4, replica: 6 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -422.230083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.230083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.318298 (E_RNA) where: Base-Base interactions energy: -283.846 where: short stacking energy: -127.375 Base-Backbone interact. energy: -0.391 local terms energy: -138.080700 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -34.012 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: 4 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -448.581233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.581233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.830278 (E_RNA) where: Base-Base interactions energy: -312.400 where: short stacking energy: -130.463 Base-Backbone interact. energy: -0.161 local terms energy: -136.268778 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -34.073 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -377.073877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.073877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.578604 (E_RNA) where: Base-Base interactions energy: -243.990 where: short stacking energy: -108.723 Base-Backbone interact. energy: -0.747 local terms energy: -132.841632 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -36.633 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: 7, replica: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -408.509375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.509375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.473536 (E_RNA) where: Base-Base interactions energy: -278.253 where: short stacking energy: -132.365 Base-Backbone interact. energy: -0.443 local terms energy: -131.777513 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -41.057 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: 8, replica: 5 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -362.117891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.117891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.456875 (E_RNA) where: Base-Base interactions energy: -237.574 where: short stacking energy: -107.565 Base-Backbone interact. energy: -0.642 local terms energy: -124.241361 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -31.575 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: 2 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -356.405804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.405804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.027909 (E_RNA) where: Base-Base interactions energy: -233.894 where: short stacking energy: -113.674 Base-Backbone interact. energy: -0.749 local terms energy: -122.385174 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -30.340 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: 10, replica: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -359.726895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.726895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.502033 (E_RNA) where: Base-Base interactions energy: -253.501 where: short stacking energy: -110.149 Base-Backbone interact. energy: -0.947 local terms energy: -108.054363 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -7.970 tors. eta vs tors. theta energy: -30.615 Dist. restrs. and SS energy: 2.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -474.105663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.105663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.241064 (E_RNA) where: Base-Base interactions energy: -326.536 where: short stacking energy: -148.497 Base-Backbone interact. energy: -0.738 local terms energy: -146.967032 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -42.335 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -455.359792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.359792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.516895 (E_RNA) where: Base-Base interactions energy: -320.267 where: short stacking energy: -142.173 Base-Backbone interact. energy: -0.169 local terms energy: -135.080777 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -40.901 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: 9 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -464.077017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.077017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.217066 (E_RNA) where: Base-Base interactions energy: -307.588 where: short stacking energy: -140.593 Base-Backbone interact. energy: -0.439 local terms energy: -156.190075 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -43.761 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: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -419.682731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.682731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.866155 (E_RNA) where: Base-Base interactions energy: -285.927 where: short stacking energy: -138.591 Base-Backbone interact. energy: -0.178 local terms energy: -133.760689 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -36.811 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: 4 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -435.887797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.887797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.999006 (E_RNA) where: Base-Base interactions energy: -313.823 where: short stacking energy: -118.469 Base-Backbone interact. energy: -0.194 local terms energy: -121.981923 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -29.923 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: 23 Temperature: 1.150000 Total energy: -417.742222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.742222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.620331 (E_RNA) where: Base-Base interactions energy: -287.999 where: short stacking energy: -117.673 Base-Backbone interact. energy: -0.839 local terms energy: -130.782251 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -37.326 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -385.333111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.333111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.574970 (E_RNA) where: Base-Base interactions energy: -257.314 where: short stacking energy: -131.047 Base-Backbone interact. energy: -0.096 local terms energy: -128.164437 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -41.241 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: 8, replica: 2 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -356.242020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.242020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.463149 (E_RNA) where: Base-Base interactions energy: -241.778 where: short stacking energy: -109.417 Base-Backbone interact. energy: -0.354 local terms energy: -114.330999 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -19.621 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -29.121 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -368.859146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.859146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.930718 (E_RNA) where: Base-Base interactions energy: -236.466 where: short stacking energy: -108.130 Base-Backbone interact. energy: -0.151 local terms energy: -132.313439 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -34.613 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: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -346.311200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.311200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.173675 (E_RNA) where: Base-Base interactions energy: -243.643 where: short stacking energy: -113.208 Base-Backbone interact. energy: 1.840 local terms energy: -107.370868 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -3.036 tors. eta vs tors. theta energy: -33.086 Dist. restrs. and SS energy: 2.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -451.697035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.697035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.767461 (E_RNA) where: Base-Base interactions energy: -307.814 where: short stacking energy: -138.382 Base-Backbone interact. energy: -0.392 local terms energy: -143.561566 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -41.703 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: 7 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -465.609127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.609127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.811797 (E_RNA) where: Base-Base interactions energy: -317.202 where: short stacking energy: -140.468 Base-Backbone interact. energy: -1.075 local terms energy: -147.535201 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -41.255 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: 9 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -459.254073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.254073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.445522 (E_RNA) where: Base-Base interactions energy: -324.357 where: short stacking energy: -148.929 Base-Backbone interact. energy: -0.918 local terms energy: -134.170787 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -37.973 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: 6 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -413.767508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.767508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.946654 (E_RNA) where: Base-Base interactions energy: -274.182 where: short stacking energy: -131.749 Base-Backbone interact. energy: -0.018 local terms energy: -139.747296 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -38.297 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: 24 Temperature: 1.100000 Total energy: -437.859570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.859570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.921365 (E_RNA) where: Base-Base interactions energy: -303.695 where: short stacking energy: -120.794 Base-Backbone interact. energy: 0.067 local terms energy: -134.292853 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -33.147 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -420.342047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.342047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.488095 (E_RNA) where: Base-Base interactions energy: -290.257 where: short stacking energy: -123.088 Base-Backbone interact. energy: -0.278 local terms energy: -129.953416 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -35.529 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -415.951328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.951328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.681025 (E_RNA) where: Base-Base interactions energy: -281.955 where: short stacking energy: -137.627 Base-Backbone interact. energy: -0.122 local terms energy: -134.604428 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -39.001 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: 8, replica: 2 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -348.497234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.497234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.092001 (E_RNA) where: Base-Base interactions energy: -238.764 where: short stacking energy: -97.787 Base-Backbone interact. energy: 0.193 local terms energy: -111.520854 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -8.577 tors. eta vs tors. theta energy: -25.469 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -371.287725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.287725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.656892 (E_RNA) where: Base-Base interactions energy: -251.738 where: short stacking energy: -109.674 Base-Backbone interact. energy: -0.368 local terms energy: -119.550424 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -15.457 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -34.489 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -362.566076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.566076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.605402 (E_RNA) where: Base-Base interactions energy: -239.132 where: short stacking energy: -116.650 Base-Backbone interact. energy: -0.102 local terms energy: -125.371974 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -33.520 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -451.015302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.015302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.038892 (E_RNA) where: Base-Base interactions energy: -303.873 where: short stacking energy: -145.187 Base-Backbone interact. energy: -0.923 local terms energy: -146.242140 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -40.425 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -468.589661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.589661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.725046 (E_RNA) where: Base-Base interactions energy: -321.454 where: short stacking energy: -136.886 Base-Backbone interact. energy: -0.661 local terms energy: -146.610296 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -38.663 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: 9 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -450.647095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.647095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.709711 (E_RNA) where: Base-Base interactions energy: -299.302 where: short stacking energy: -141.069 Base-Backbone interact. energy: -0.001 local terms energy: -151.407112 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -45.584 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -453.399257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.399257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.466452 (E_RNA) where: Base-Base interactions energy: -321.646 where: short stacking energy: -135.700 Base-Backbone interact. energy: -0.476 local terms energy: -131.344050 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -37.878 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -416.786352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.786352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.067167 (E_RNA) where: Base-Base interactions energy: -272.057 where: short stacking energy: -136.919 Base-Backbone interact. energy: 0.970 local terms energy: -145.979894 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -35.998 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: 1 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -408.671480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.671480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.962591 (E_RNA) where: Base-Base interactions energy: -270.730 where: short stacking energy: -121.968 Base-Backbone interact. energy: -0.353 local terms energy: -137.879854 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -37.777 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -385.606934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.606934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.722935 (E_RNA) where: Base-Base interactions energy: -259.523 where: short stacking energy: -127.392 Base-Backbone interact. energy: -0.405 local terms energy: -125.795027 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -36.045 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: 5 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -377.561409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.561409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.651258 (E_RNA) where: Base-Base interactions energy: -275.112 where: short stacking energy: -122.915 Base-Backbone interact. energy: -0.328 local terms energy: -102.211004 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -13.874 flat angles C4'-P-C4' energy: -21.799 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -29.985 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -359.163403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.163403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.179499 (E_RNA) where: Base-Base interactions energy: -235.158 where: short stacking energy: -102.960 Base-Backbone interact. energy: -0.178 local terms energy: -123.843610 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -10.634 tors. eta vs tors. theta energy: -29.847 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -341.801700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.801700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.913356 (E_RNA) where: Base-Base interactions energy: -231.039 where: short stacking energy: -108.872 Base-Backbone interact. energy: -0.238 local terms energy: -110.635931 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -24.049 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -467.422672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.422672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.535750 (E_RNA) where: Base-Base interactions energy: -323.256 where: short stacking energy: -138.084 Base-Backbone interact. energy: -1.105 local terms energy: -143.174242 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -43.622 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: 10 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -460.461335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.461335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.254159 (E_RNA) where: Base-Base interactions energy: -319.948 where: short stacking energy: -143.753 Base-Backbone interact. energy: -0.266 local terms energy: -142.040525 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -41.115 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -457.226851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.226851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.329815 (E_RNA) where: Base-Base interactions energy: -321.699 where: short stacking energy: -127.808 Base-Backbone interact. energy: -0.178 local terms energy: -135.452543 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -29.882 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -440.469214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.469214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.486136 (E_RNA) where: Base-Base interactions energy: -300.894 where: short stacking energy: -139.064 Base-Backbone interact. energy: 0.087 local terms energy: -139.678969 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -41.543 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -405.939830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.939830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.560259 (E_RNA) where: Base-Base interactions energy: -268.722 where: short stacking energy: -123.043 Base-Backbone interact. energy: -0.173 local terms energy: -137.664802 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -38.621 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: 6, replica: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -415.639604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.639604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.166196 (E_RNA) where: Base-Base interactions energy: -297.773 where: short stacking energy: -116.423 Base-Backbone interact. energy: -0.721 local terms energy: -118.671786 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -34.190 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: 7, replica: 5 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -373.501443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.501443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.832278 (E_RNA) where: Base-Base interactions energy: -246.197 where: short stacking energy: -119.603 Base-Backbone interact. energy: 0.362 local terms energy: -127.997310 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -34.306 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: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -364.141862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.141862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.822340 (E_RNA) where: Base-Base interactions energy: -245.062 where: short stacking energy: -114.537 Base-Backbone interact. energy: -0.240 local terms energy: -119.521110 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -32.941 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: 9, replica: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -366.790069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.790069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.013402 (E_RNA) where: Base-Base interactions energy: -247.349 where: short stacking energy: -102.731 Base-Backbone interact. energy: -0.222 local terms energy: -119.442737 where: bonds (distance) C4'-P energy: -17.272 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -30.370 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -345.016760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.016760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.161628 (E_RNA) where: Base-Base interactions energy: -230.594 where: short stacking energy: -103.416 Base-Backbone interact. energy: -0.788 local terms energy: -113.779701 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -31.720 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -474.328670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.328670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.661616 (E_RNA) where: Base-Base interactions energy: -320.894 where: short stacking energy: -135.052 Base-Backbone interact. energy: -0.671 local terms energy: -153.096740 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -44.208 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -466.148748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.148748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.476462 (E_RNA) where: Base-Base interactions energy: -328.754 where: short stacking energy: -155.031 Base-Backbone interact. energy: -0.423 local terms energy: -139.299508 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -43.082 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: 3, replica: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -462.640251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.640251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.670420 (E_RNA) where: Base-Base interactions energy: -328.796 where: short stacking energy: -136.310 Base-Backbone interact. energy: -0.138 local terms energy: -133.736799 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -36.700 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: 27 Temperature: 1.050000 Total energy: -434.032594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.032594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.821801 (E_RNA) where: Base-Base interactions energy: -289.636 where: short stacking energy: -141.439 Base-Backbone interact. energy: -0.050 local terms energy: -145.135411 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -40.555 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: 5, replica: 6 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -394.508117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.508117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.950384 (E_RNA) where: Base-Base interactions energy: -261.894 where: short stacking energy: -120.984 Base-Backbone interact. energy: -0.747 local terms energy: -132.308966 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -32.728 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: 1 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -383.274035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.274035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.501635 (E_RNA) where: Base-Base interactions energy: -268.020 where: short stacking energy: -112.936 Base-Backbone interact. energy: 0.063 local terms energy: -115.544849 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -30.797 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -393.719204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.719204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.908469 (E_RNA) where: Base-Base interactions energy: -258.692 where: short stacking energy: -130.622 Base-Backbone interact. energy: -0.117 local terms energy: -135.099535 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -39.529 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: 8 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -414.743319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.743319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.820319 (E_RNA) where: Base-Base interactions energy: -285.469 where: short stacking energy: -114.493 Base-Backbone interact. energy: -0.992 local terms energy: -129.358798 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -33.704 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: 9, replica: 3 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -355.385473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.385473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.106201 (E_RNA) where: Base-Base interactions energy: -235.932 where: short stacking energy: -116.686 Base-Backbone interact. energy: -0.175 local terms energy: -119.999961 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -34.913 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: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -351.910242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.910242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.108195 (E_RNA) where: Base-Base interactions energy: -239.885 where: short stacking energy: -108.052 Base-Backbone interact. energy: -0.119 local terms energy: -112.104617 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -26.754 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -484.615592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.615592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.476699 (E_RNA) where: Base-Base interactions energy: -328.597 where: short stacking energy: -141.883 Base-Backbone interact. energy: -0.023 local terms energy: -156.856186 where: bonds (distance) C4'-P energy: -29.930 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -43.731 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -465.113095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.113095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.391005 (E_RNA) where: Base-Base interactions energy: -326.096 where: short stacking energy: -144.397 Base-Backbone interact. energy: 1.222 local terms energy: -140.517259 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -36.643 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -462.417235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.417235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.468888 (E_RNA) where: Base-Base interactions energy: -329.642 where: short stacking energy: -143.804 Base-Backbone interact. energy: 2.835 local terms energy: -135.661109 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -38.513 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -438.079221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.079221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.436814 (E_RNA) where: Base-Base interactions energy: -303.150 where: short stacking energy: -139.217 Base-Backbone interact. energy: -0.355 local terms energy: -134.931291 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -40.147 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: 1 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -427.633566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.633566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.784389 (E_RNA) where: Base-Base interactions energy: -292.364 where: short stacking energy: -144.607 Base-Backbone interact. energy: -0.068 local terms energy: -135.352447 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -41.152 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: 6 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -427.978187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.978187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.318888 (E_RNA) where: Base-Base interactions energy: -296.036 where: short stacking energy: -134.563 Base-Backbone interact. energy: -0.012 local terms energy: -133.270630 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -41.217 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -412.235096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.235096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.075264 (E_RNA) where: Base-Base interactions energy: -276.369 where: short stacking energy: -124.552 Base-Backbone interact. energy: -0.199 local terms energy: -137.507313 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -40.884 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -379.286275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.286275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.387413 (E_RNA) where: Base-Base interactions energy: -247.973 where: short stacking energy: -116.572 Base-Backbone interact. energy: -2.407 local terms energy: -129.007539 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -36.585 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -357.151456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.151456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.162097 (E_RNA) where: Base-Base interactions energy: -247.892 where: short stacking energy: -110.566 Base-Backbone interact. energy: 0.501 local terms energy: -112.770998 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -18.043 flat angles C4'-P-C4' energy: -21.555 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -33.449 Dist. restrs. and SS energy: 3.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -345.500867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.500867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.519209 (E_RNA) where: Base-Base interactions energy: -241.313 where: short stacking energy: -104.895 Base-Backbone interact. energy: -0.124 local terms energy: -104.082235 where: bonds (distance) C4'-P energy: -10.666 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -17.446 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -32.184 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -470.966361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.966361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.901779 (E_RNA) where: Base-Base interactions energy: -326.351 where: short stacking energy: -144.319 Base-Backbone interact. energy: -0.281 local terms energy: -146.269749 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -45.329 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -461.149082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.149082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.361486 (E_RNA) where: Base-Base interactions energy: -313.348 where: short stacking energy: -127.413 Base-Backbone interact. energy: -0.954 local terms energy: -148.059638 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -39.979 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -451.318428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.318428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.454752 (E_RNA) where: Base-Base interactions energy: -312.630 where: short stacking energy: -132.244 Base-Backbone interact. energy: -0.164 local terms energy: -138.660226 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -36.093 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: 9 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -430.982180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.982180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.408214 (E_RNA) where: Base-Base interactions energy: -291.323 where: short stacking energy: -137.332 Base-Backbone interact. energy: -0.106 local terms energy: -139.978881 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -41.850 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: 5, replica: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -419.152182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.152182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.793805 (E_RNA) where: Base-Base interactions energy: -289.650 where: short stacking energy: -136.294 Base-Backbone interact. energy: -0.738 local terms energy: -129.405680 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -36.789 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -404.766831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.766831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.933679 (E_RNA) where: Base-Base interactions energy: -279.247 where: short stacking energy: -112.538 Base-Backbone interact. energy: -0.156 local terms energy: -127.531120 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -32.200 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -411.838850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.838850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.646646 (E_RNA) where: Base-Base interactions energy: -283.105 where: short stacking energy: -125.549 Base-Backbone interact. energy: -0.007 local terms energy: -131.534031 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -36.572 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -371.030053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.030053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.279377 (E_RNA) where: Base-Base interactions energy: -257.087 where: short stacking energy: -114.363 Base-Backbone interact. energy: -0.255 local terms energy: -113.937853 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -27.390 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -378.062186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.062186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.164622 (E_RNA) where: Base-Base interactions energy: -247.071 where: short stacking energy: -127.299 Base-Backbone interact. energy: -0.352 local terms energy: -130.741443 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -37.666 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: 3 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -334.035133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.035133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.029598 (E_RNA) where: Base-Base interactions energy: -225.857 where: short stacking energy: -97.095 Base-Backbone interact. energy: -0.113 local terms energy: -110.059586 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -22.802 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: 1, replica: 7 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -479.697746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.697746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.772075 (E_RNA) where: Base-Base interactions energy: -332.393 where: short stacking energy: -137.162 Base-Backbone interact. energy: -1.307 local terms energy: -146.071710 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -39.302 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: 30 Temperature: 0.950000 Total energy: -465.875633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.875633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.833130 (E_RNA) where: Base-Base interactions energy: -324.567 where: short stacking energy: -146.003 Base-Backbone interact. energy: -0.366 local terms energy: -141.900238 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -44.965 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -446.364821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.364821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.752338 (E_RNA) where: Base-Base interactions energy: -294.710 where: short stacking energy: -140.293 Base-Backbone interact. energy: -0.463 local terms energy: -151.579722 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -45.802 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: 4, replica: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -433.218232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.218232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.218553 (E_RNA) where: Base-Base interactions energy: -305.494 where: short stacking energy: -123.709 Base-Backbone interact. energy: -0.834 local terms energy: -126.890323 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -33.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -435.041169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.041169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.432454 (E_RNA) where: Base-Base interactions energy: -291.630 where: short stacking energy: -137.100 Base-Backbone interact. energy: -0.256 local terms energy: -143.546593 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -43.096 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: 6, replica: 1 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -422.508831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.508831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.846791 (E_RNA) where: Base-Base interactions energy: -283.670 where: short stacking energy: -128.444 Base-Backbone interact. energy: 0.874 local terms energy: -140.051442 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -33.788 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -399.793082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.793082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.899200 (E_RNA) where: Base-Base interactions energy: -269.451 where: short stacking energy: -128.222 Base-Backbone interact. energy: -0.717 local terms energy: -129.730824 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -39.775 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: 2 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -358.675447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.675447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.504907 (E_RNA) where: Base-Base interactions energy: -243.409 where: short stacking energy: -111.830 Base-Backbone interact. energy: -0.071 local terms energy: -117.025006 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -31.139 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -360.096115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.096115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.443664 (E_RNA) where: Base-Base interactions energy: -249.139 where: short stacking energy: -109.088 Base-Backbone interact. energy: -0.639 local terms energy: -110.665825 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -11.798 flat angles C4'-P-C4' energy: -20.620 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -31.708 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -348.659585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.659585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.190128 (E_RNA) where: Base-Base interactions energy: -228.970 where: short stacking energy: -98.291 Base-Backbone interact. energy: 2.410 local terms energy: -122.630409 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -29.882 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: 7 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -464.230794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.230794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.326811 (E_RNA) where: Base-Base interactions energy: -328.934 where: short stacking energy: -141.118 Base-Backbone interact. energy: -0.286 local terms energy: -136.106630 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -42.406 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -458.168366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.168366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.541580 (E_RNA) where: Base-Base interactions energy: -310.114 where: short stacking energy: -137.594 Base-Backbone interact. energy: -1.308 local terms energy: -147.120005 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -43.096 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: 3, replica: 10 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -462.758341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.758341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.298832 (E_RNA) where: Base-Base interactions energy: -315.661 where: short stacking energy: -151.550 Base-Backbone interact. energy: -0.283 local terms energy: -148.355711 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -45.173 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -441.916942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.916942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.493090 (E_RNA) where: Base-Base interactions energy: -305.534 where: short stacking energy: -128.636 Base-Backbone interact. energy: -1.684 local terms energy: -135.274558 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -36.573 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -433.104532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.104532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.852535 (E_RNA) where: Base-Base interactions energy: -293.047 where: short stacking energy: -140.919 Base-Backbone interact. energy: -1.948 local terms energy: -138.857813 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -41.207 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: 6, replica: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -426.902012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.902012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.782685 (E_RNA) where: Base-Base interactions energy: -295.408 where: short stacking energy: -132.711 Base-Backbone interact. energy: -0.082 local terms energy: -132.292637 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -44.285 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -420.041030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.041030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.286814 (E_RNA) where: Base-Base interactions energy: -281.611 where: short stacking energy: -128.841 Base-Backbone interact. energy: -1.064 local terms energy: -137.612493 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -39.277 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -351.401907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.401907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.514339 (E_RNA) where: Base-Base interactions energy: -234.256 where: short stacking energy: -103.228 Base-Backbone interact. energy: -0.593 local terms energy: -116.664990 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -18.505 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -26.339 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: 9, replica: 2 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -372.212787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.212787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.556626 (E_RNA) where: Base-Base interactions energy: -244.961 where: short stacking energy: -122.360 Base-Backbone interact. energy: -0.439 local terms energy: -127.155841 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -37.707 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: 5 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -356.511070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.511070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.530091 (E_RNA) where: Base-Base interactions energy: -244.144 where: short stacking energy: -105.415 Base-Backbone interact. energy: -0.003 local terms energy: -113.382575 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -14.683 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -32.770 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -464.120119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.120119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.202594 (E_RNA) where: Base-Base interactions energy: -318.062 where: short stacking energy: -151.419 Base-Backbone interact. energy: -0.003 local terms energy: -146.137568 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -45.800 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: 7 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -457.876849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.876849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.310303 (E_RNA) where: Base-Base interactions energy: -317.185 where: short stacking energy: -137.097 Base-Backbone interact. energy: -0.798 local terms energy: -141.327352 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -40.546 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -462.091886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.091886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.514657 (E_RNA) where: Base-Base interactions energy: -315.885 where: short stacking energy: -139.032 Base-Backbone interact. energy: -0.156 local terms energy: -147.473186 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -48.179 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: 4, replica: 8 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -444.459360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.459360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.718052 (E_RNA) where: Base-Base interactions energy: -306.940 where: short stacking energy: -133.907 Base-Backbone interact. energy: -0.484 local terms energy: -137.293822 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -43.170 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: 32 Temperature: 1.100000 Total energy: -421.449870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.449870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.595280 (E_RNA) where: Base-Base interactions energy: -292.234 where: short stacking energy: -131.579 Base-Backbone interact. energy: -0.428 local terms energy: -128.932840 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -37.981 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -423.012445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.012445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.612377 (E_RNA) where: Base-Base interactions energy: -289.015 where: short stacking energy: -130.580 Base-Backbone interact. energy: -0.386 local terms energy: -134.211884 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -38.757 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -411.631132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.631132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.864974 (E_RNA) where: Base-Base interactions energy: -289.331 where: short stacking energy: -124.968 Base-Backbone interact. energy: -1.311 local terms energy: -121.222982 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -16.925 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -35.589 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: 32 Temperature: 1.250000 Total energy: -400.765484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.765484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.033978 (E_RNA) where: Base-Base interactions energy: -269.542 where: short stacking energy: -124.417 Base-Backbone interact. energy: -0.146 local terms energy: -131.345587 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -38.470 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: 5 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -364.814534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.814534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.923278 (E_RNA) where: Base-Base interactions energy: -242.717 where: short stacking energy: -108.264 Base-Backbone interact. energy: -0.311 local terms energy: -121.896058 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -33.540 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -332.482992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.482992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.901225 (E_RNA) where: Base-Base interactions energy: -220.667 where: short stacking energy: -97.963 Base-Backbone interact. energy: -0.140 local terms energy: -112.094037 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -26.958 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: 1, replica: 9 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -465.469505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.469505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.579394 (E_RNA) where: Base-Base interactions energy: -313.591 where: short stacking energy: -146.044 Base-Backbone interact. energy: -0.002 local terms energy: -151.986113 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -44.098 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: 10 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -461.268953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.268953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.445705 (E_RNA) where: Base-Base interactions energy: -312.461 where: short stacking energy: -148.727 Base-Backbone interact. energy: -0.041 local terms energy: -148.943878 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -44.687 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: 33 Temperature: 1.000000 Total energy: -449.757658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.757658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.730999 (E_RNA) where: Base-Base interactions energy: -316.121 where: short stacking energy: -135.205 Base-Backbone interact. energy: 1.672 local terms energy: -137.282169 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -39.839 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -454.083442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.083442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.542145 (E_RNA) where: Base-Base interactions energy: -322.257 where: short stacking energy: -129.228 Base-Backbone interact. energy: 0.655 local terms energy: -132.940153 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -37.859 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -429.996152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.996152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.378012 (E_RNA) where: Base-Base interactions energy: -305.841 where: short stacking energy: -130.757 Base-Backbone interact. energy: -0.537 local terms energy: -123.999999 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -36.994 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: 1 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -427.398460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.398460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.509947 (E_RNA) where: Base-Base interactions energy: -287.320 where: short stacking energy: -137.329 Base-Backbone interact. energy: -0.080 local terms energy: -140.109199 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -41.473 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -417.546218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.546218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.255458 (E_RNA) where: Base-Base interactions energy: -297.200 where: short stacking energy: -121.495 Base-Backbone interact. energy: -1.101 local terms energy: -119.954356 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -39.600 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: 8, replica: 3 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -381.599912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.599912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.333910 (E_RNA) where: Base-Base interactions energy: -263.689 where: short stacking energy: -128.131 Base-Backbone interact. energy: 1.066 local terms energy: -119.711335 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -36.975 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -365.298770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.298770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.131587 (E_RNA) where: Base-Base interactions energy: -250.153 where: short stacking energy: -123.524 Base-Backbone interact. energy: -0.053 local terms energy: -116.924992 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -38.848 Dist. restrs. and SS energy: 1.833 (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: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -328.289495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.289495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.612537 (E_RNA) where: Base-Base interactions energy: -215.409 where: short stacking energy: -87.158 Base-Backbone interact. energy: -0.123 local terms energy: -113.080710 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -18.976 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: 9 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -472.602533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.602533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.645193 (E_RNA) where: Base-Base interactions energy: -316.190 where: short stacking energy: -153.061 Base-Backbone interact. energy: -0.130 local terms energy: -156.325015 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -45.431 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -472.930082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.930082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.170340 (E_RNA) where: Base-Base interactions energy: -323.954 where: short stacking energy: -147.553 Base-Backbone interact. energy: -0.240 local terms energy: -148.976718 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -44.909 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: 7 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -462.698583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.698583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.550262 (E_RNA) where: Base-Base interactions energy: -318.037 where: short stacking energy: -127.627 Base-Backbone interact. energy: -0.312 local terms energy: -145.201551 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -39.594 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -433.866862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.866862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.049947 (E_RNA) where: Base-Base interactions energy: -286.804 where: short stacking energy: -122.762 Base-Backbone interact. energy: -1.190 local terms energy: -146.056162 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -35.227 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: 1 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -417.065435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.065435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.844627 (E_RNA) where: Base-Base interactions energy: -293.655 where: short stacking energy: -138.134 Base-Backbone interact. energy: -0.024 local terms energy: -124.164787 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -40.613 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: 6 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -437.487515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.487515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.531002 (E_RNA) where: Base-Base interactions energy: -310.997 where: short stacking energy: -137.082 Base-Backbone interact. energy: -0.299 local terms energy: -126.234711 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -34.167 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -430.784049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.784049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.936451 (E_RNA) where: Base-Base interactions energy: -292.329 where: short stacking energy: -120.051 Base-Backbone interact. energy: 0.620 local terms energy: -139.227884 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -35.122 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -363.995106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.995106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.126458 (E_RNA) where: Base-Base interactions energy: -241.805 where: short stacking energy: -115.331 Base-Backbone interact. energy: -0.638 local terms energy: -121.683477 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -32.982 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -356.510933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.510933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.161008 (E_RNA) where: Base-Base interactions energy: -242.538 where: short stacking energy: -103.947 Base-Backbone interact. energy: -0.106 local terms energy: -115.517467 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -27.661 Dist. restrs. and SS energy: 1.650 (S_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: 34 Temperature: 1.350000 Total energy: -356.060272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.060272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.354787 (E_RNA) where: Base-Base interactions energy: -242.185 where: short stacking energy: -110.741 Base-Backbone interact. energy: -0.384 local terms energy: -113.785436 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -30.016 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -466.173025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.173025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.039633 (E_RNA) where: Base-Base interactions energy: -318.260 where: short stacking energy: -155.227 Base-Backbone interact. energy: 0.634 local terms energy: -150.413323 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -47.660 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -465.384969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.384969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.467032 (E_RNA) where: Base-Base interactions energy: -323.109 where: short stacking energy: -137.117 Base-Backbone interact. energy: -0.745 local terms energy: -141.612664 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -42.564 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: 35 Temperature: 1.000000 Total energy: -452.642934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.642934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.411570 (E_RNA) where: Base-Base interactions energy: -313.833 where: short stacking energy: -149.866 Base-Backbone interact. energy: 1.095 local terms energy: -140.673344 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -42.587 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -426.289061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.289061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.548348 (E_RNA) where: Base-Base interactions energy: -294.036 where: short stacking energy: -118.485 Base-Backbone interact. energy: -0.895 local terms energy: -131.617380 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -40.297 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: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -431.900838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.900838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.291630 (E_RNA) where: Base-Base interactions energy: -284.714 where: short stacking energy: -125.592 Base-Backbone interact. energy: -0.801 local terms energy: -146.776297 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -41.947 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: 6, replica: 4 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -388.494182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.494182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.849676 (E_RNA) where: Base-Base interactions energy: -266.852 where: short stacking energy: -115.979 Base-Backbone interact. energy: -0.106 local terms energy: -121.891119 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -34.625 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: 6 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -423.045378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.045378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.352235 (E_RNA) where: Base-Base interactions energy: -292.905 where: short stacking energy: -121.604 Base-Backbone interact. energy: -0.495 local terms energy: -129.952128 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -33.288 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: 3 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -382.929983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.929983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.076474 (E_RNA) where: Base-Base interactions energy: -256.351 where: short stacking energy: -116.730 Base-Backbone interact. energy: -0.711 local terms energy: -127.014682 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -36.120 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -356.623068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.623068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.928221 (E_RNA) where: Base-Base interactions energy: -230.637 where: short stacking energy: -111.667 Base-Backbone interact. energy: -0.199 local terms energy: -126.092839 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -31.235 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -344.352186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.352186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.076451 (E_RNA) where: Base-Base interactions energy: -233.755 where: short stacking energy: -108.314 Base-Backbone interact. energy: 0.604 local terms energy: -113.925028 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -8.472 tors. eta vs tors. theta energy: -28.637 Dist. restrs. and SS energy: 2.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -471.425902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.425902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.481829 (E_RNA) where: Base-Base interactions energy: -326.662 where: short stacking energy: -138.796 Base-Backbone interact. energy: -0.248 local terms energy: -144.571887 where: bonds (distance) C4'-P energy: -30.207 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -38.583 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -461.480912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.480912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.028663 (E_RNA) where: Base-Base interactions energy: -323.980 where: short stacking energy: -150.627 Base-Backbone interact. energy: -0.660 local terms energy: -138.388866 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -17.828 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -42.070 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -461.888127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.888127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.086570 (E_RNA) where: Base-Base interactions energy: -316.990 where: short stacking energy: -133.235 Base-Backbone interact. energy: -0.652 local terms energy: -144.444555 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -43.380 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -442.931662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.931662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.177010 (E_RNA) where: Base-Base interactions energy: -305.335 where: short stacking energy: -134.427 Base-Backbone interact. energy: -0.413 local terms energy: -137.428225 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -40.079 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: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -440.151300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.151300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.428421 (E_RNA) where: Base-Base interactions energy: -298.171 where: short stacking energy: -144.570 Base-Backbone interact. energy: -0.604 local terms energy: -141.653896 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -42.324 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -375.321920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.321920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.113353 (E_RNA) where: Base-Base interactions energy: -246.350 where: short stacking energy: -121.169 Base-Backbone interact. energy: -0.127 local terms energy: -129.636892 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -22.227 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -35.613 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -385.553847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.553847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.741138 (E_RNA) where: Base-Base interactions energy: -265.857 where: short stacking energy: -118.250 Base-Backbone interact. energy: -0.022 local terms energy: -119.862159 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -21.581 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -32.361 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -375.841466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.841466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.975536 (E_RNA) where: Base-Base interactions energy: -259.678 where: short stacking energy: -109.242 Base-Backbone interact. energy: -1.028 local terms energy: -117.269600 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -33.848 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -353.722628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.722628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.599090 (E_RNA) where: Base-Base interactions energy: -234.482 where: short stacking energy: -110.461 Base-Backbone interact. energy: -0.391 local terms energy: -119.726324 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -21.834 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -33.584 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -354.455246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.455246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.906497 (E_RNA) where: Base-Base interactions energy: -237.079 where: short stacking energy: -107.312 Base-Backbone interact. energy: -0.171 local terms energy: -117.656168 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -31.055 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -472.071283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.071283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.143305 (E_RNA) where: Base-Base interactions energy: -322.052 where: short stacking energy: -137.774 Base-Backbone interact. energy: -1.302 local terms energy: -148.789545 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -42.396 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: 9 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -450.486808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.486808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.964009 (E_RNA) where: Base-Base interactions energy: -305.177 where: short stacking energy: -134.403 Base-Backbone interact. energy: -0.039 local terms energy: -146.747900 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -44.589 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: 3, replica: 8 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -446.309732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.309732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.469026 (E_RNA) where: Base-Base interactions energy: -301.851 where: short stacking energy: -144.438 Base-Backbone interact. energy: -0.244 local terms energy: -144.374073 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -44.431 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: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -445.690370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.690370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.039984 (E_RNA) where: Base-Base interactions energy: -312.371 where: short stacking energy: -132.307 Base-Backbone interact. energy: -0.005 local terms energy: -135.663637 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -42.246 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -442.136929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.136929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.411350 (E_RNA) where: Base-Base interactions energy: -300.794 where: short stacking energy: -134.878 Base-Backbone interact. energy: -0.004 local terms energy: -141.613571 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -42.602 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -407.734823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.734823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.013094 (E_RNA) where: Base-Base interactions energy: -273.857 where: short stacking energy: -119.829 Base-Backbone interact. energy: -0.262 local terms energy: -133.894617 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -39.005 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: 7, replica: 4 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -377.223036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.223036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.654550 (E_RNA) where: Base-Base interactions energy: -258.167 where: short stacking energy: -97.068 Base-Backbone interact. energy: -0.627 local terms energy: -118.860740 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -31.013 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: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -370.315839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.315839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.371577 (E_RNA) where: Base-Base interactions energy: -249.495 where: short stacking energy: -117.608 Base-Backbone interact. energy: -0.928 local terms energy: -122.947934 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -35.888 Dist. restrs. and SS energy: 3.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -364.341048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.341048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.569523 (E_RNA) where: Base-Base interactions energy: -241.347 where: short stacking energy: -100.889 Base-Backbone interact. energy: 0.545 local terms energy: -123.767456 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -33.414 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -352.440549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.440549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.483876 (E_RNA) where: Base-Base interactions energy: -229.999 where: short stacking energy: -97.954 Base-Backbone interact. energy: -0.299 local terms energy: -122.186093 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -30.316 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -473.610658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.610658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.626522 (E_RNA) where: Base-Base interactions energy: -325.205 where: short stacking energy: -149.201 Base-Backbone interact. energy: -0.001 local terms energy: -150.420934 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -47.309 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -463.463970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.463970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.721893 (E_RNA) where: Base-Base interactions energy: -323.495 where: short stacking energy: -133.516 Base-Backbone interact. energy: -1.052 local terms energy: -139.174626 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -40.765 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -457.200093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.200093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.533281 (E_RNA) where: Base-Base interactions energy: -316.877 where: short stacking energy: -144.087 Base-Backbone interact. energy: -0.019 local terms energy: -143.637318 where: bonds (distance) C4'-P energy: -29.714 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -46.192 Dist. restrs. and SS energy: 3.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -448.412245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.412245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.489496 (E_RNA) where: Base-Base interactions energy: -310.879 where: short stacking energy: -150.951 Base-Backbone interact. energy: -0.003 local terms energy: -137.607070 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -43.522 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: 10 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -435.602347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.602347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.450320 (E_RNA) where: Base-Base interactions energy: -295.146 where: short stacking energy: -132.670 Base-Backbone interact. energy: -0.020 local terms energy: -141.284906 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -42.512 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -401.464520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.464520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.507049 (E_RNA) where: Base-Base interactions energy: -261.334 where: short stacking energy: -121.433 Base-Backbone interact. energy: -0.577 local terms energy: -139.596623 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -37.387 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -392.895646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.895646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.091025 (E_RNA) where: Base-Base interactions energy: -270.215 where: short stacking energy: -114.191 Base-Backbone interact. energy: -0.173 local terms energy: -124.702852 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -39.533 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -387.056320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.056320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.617709 (E_RNA) where: Base-Base interactions energy: -267.513 where: short stacking energy: -116.429 Base-Backbone interact. energy: -0.291 local terms energy: -120.813879 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -30.785 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: 9, replica: 5 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -372.979155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.979155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.111751 (E_RNA) where: Base-Base interactions energy: -247.503 where: short stacking energy: -121.816 Base-Backbone interact. energy: -0.015 local terms energy: -127.593326 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -34.952 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -355.145283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.145283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.675012 (E_RNA) where: Base-Base interactions energy: -244.348 where: short stacking energy: -100.276 Base-Backbone interact. energy: -0.151 local terms energy: -111.175498 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -22.702 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -33.121 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -471.929362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.929362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.305296 (E_RNA) where: Base-Base interactions energy: -315.700 where: short stacking energy: -151.120 Base-Backbone interact. energy: -0.035 local terms energy: -157.569810 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -456.346170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.346170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.577672 (E_RNA) where: Base-Base interactions energy: -309.184 where: short stacking energy: -137.124 Base-Backbone interact. energy: -0.622 local terms energy: -146.771687 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -41.106 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: 39 Temperature: 1.000000 Total energy: -466.272608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.272608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.313559 (E_RNA) where: Base-Base interactions energy: -328.092 where: short stacking energy: -147.954 Base-Backbone interact. energy: -0.371 local terms energy: -137.849977 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -38.879 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -433.210545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.210545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.893609 (E_RNA) where: Base-Base interactions energy: -297.781 where: short stacking energy: -141.702 Base-Backbone interact. energy: 0.467 local terms energy: -136.579222 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -41.427 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -425.874109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.874109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.306358 (E_RNA) where: Base-Base interactions energy: -291.283 where: short stacking energy: -138.502 Base-Backbone interact. energy: -0.394 local terms energy: -134.628988 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -43.776 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: 3 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -393.231697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.231697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.519245 (E_RNA) where: Base-Base interactions energy: -260.713 where: short stacking energy: -126.152 Base-Backbone interact. energy: -0.215 local terms energy: -132.591139 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -41.506 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -375.102544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.102544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.515213 (E_RNA) where: Base-Base interactions energy: -266.742 where: short stacking energy: -115.356 Base-Backbone interact. energy: -0.353 local terms energy: -114.420113 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -26.773 Dist. restrs. and SS energy: 6.413 (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: 5 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -364.806732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.806732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.756938 (E_RNA) where: Base-Base interactions energy: -241.553 where: short stacking energy: -108.968 Base-Backbone interact. energy: -0.375 local terms energy: -123.828948 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -37.529 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -389.994059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.994059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.694450 (E_RNA) where: Base-Base interactions energy: -265.599 where: short stacking energy: -120.467 Base-Backbone interact. energy: -0.180 local terms energy: -124.915354 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -37.840 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -384.185894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.185894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.595271 (E_RNA) where: Base-Base interactions energy: -262.184 where: short stacking energy: -114.713 Base-Backbone interact. energy: 0.302 local terms energy: -123.713437 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -36.875 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: 9 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -471.631415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.631415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.928060 (E_RNA) where: Base-Base interactions energy: -317.898 where: short stacking energy: -150.376 Base-Backbone interact. energy: -0.105 local terms energy: -153.925694 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -47.109 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -468.056358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.056358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.301080 (E_RNA) where: Base-Base interactions energy: -315.194 where: short stacking energy: -147.518 Base-Backbone interact. energy: -0.552 local terms energy: -152.555191 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -41.533 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -468.518885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.518885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.587967 (E_RNA) where: Base-Base interactions energy: -328.257 where: short stacking energy: -143.000 Base-Backbone interact. energy: -0.338 local terms energy: -139.992816 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -41.719 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -442.208939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.208939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.418877 (E_RNA) where: Base-Base interactions energy: -301.877 where: short stacking energy: -135.476 Base-Backbone interact. energy: 1.570 local terms energy: -142.111761 where: bonds (distance) C4'-P energy: -28.514 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -43.368 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -410.177888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.177888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.628943 (E_RNA) where: Base-Base interactions energy: -278.595 where: short stacking energy: -124.532 Base-Backbone interact. energy: -1.036 local terms energy: -130.997195 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -37.374 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: 8 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -415.207106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.207106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.298368 (E_RNA) where: Base-Base interactions energy: -291.574 where: short stacking energy: -131.071 Base-Backbone interact. energy: -1.236 local terms energy: -122.488371 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -37.913 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -393.211051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.211051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.338155 (E_RNA) where: Base-Base interactions energy: -265.583 where: short stacking energy: -117.349 Base-Backbone interact. energy: -0.353 local terms energy: -128.402845 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -34.231 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -361.778702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.778702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.575163 (E_RNA) where: Base-Base interactions energy: -224.401 where: short stacking energy: -112.679 Base-Backbone interact. energy: -0.618 local terms energy: -137.555774 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -28.104 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: 4 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -395.201640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.201640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.336064 (E_RNA) where: Base-Base interactions energy: -261.845 where: short stacking energy: -119.793 Base-Backbone interact. energy: -0.104 local terms energy: -133.387624 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -41.716 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: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -355.507779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.507779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.791581 (E_RNA) where: Base-Base interactions energy: -227.410 where: short stacking energy: -100.721 Base-Backbone interact. energy: -0.081 local terms energy: -129.300180 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -33.248 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -475.875007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.875007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.946566 (E_RNA) where: Base-Base interactions energy: -317.478 where: short stacking energy: -157.703 Base-Backbone interact. energy: -0.699 local terms energy: -157.768858 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -46.395 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: 1 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -475.104868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.104868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.284285 (E_RNA) where: Base-Base interactions energy: -330.770 where: short stacking energy: -142.936 Base-Backbone interact. energy: -0.518 local terms energy: -143.996476 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -42.113 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: 7 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -454.048688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.048688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.106715 (E_RNA) where: Base-Base interactions energy: -316.186 where: short stacking energy: -129.454 Base-Backbone interact. energy: 0.748 local terms energy: -138.668720 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -34.488 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -427.104638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.104638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.454762 (E_RNA) where: Base-Base interactions energy: -293.911 where: short stacking energy: -129.463 Base-Backbone interact. energy: -0.365 local terms energy: -133.179032 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -36.452 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -399.360196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.360196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.797475 (E_RNA) where: Base-Base interactions energy: -268.166 where: short stacking energy: -135.663 Base-Backbone interact. energy: 1.912 local terms energy: -133.543471 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -39.926 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: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -398.866817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.866817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.123447 (E_RNA) where: Base-Base interactions energy: -276.325 where: short stacking energy: -124.168 Base-Backbone interact. energy: -0.079 local terms energy: -124.719093 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -33.806 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -367.652049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.652049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.071468 (E_RNA) where: Base-Base interactions energy: -249.392 where: short stacking energy: -120.084 Base-Backbone interact. energy: -0.084 local terms energy: -118.595449 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -32.522 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: 41 Temperature: 1.250000 Total energy: -401.183227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.183227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.251825 (E_RNA) where: Base-Base interactions energy: -272.483 where: short stacking energy: -124.456 Base-Backbone interact. energy: -0.672 local terms energy: -128.096760 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -40.404 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -366.284918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.284918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.898519 (E_RNA) where: Base-Base interactions energy: -245.480 where: short stacking energy: -114.114 Base-Backbone interact. energy: -0.222 local terms energy: -121.196212 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -33.273 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -347.496224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.496224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.905351 (E_RNA) where: Base-Base interactions energy: -237.869 where: short stacking energy: -109.278 Base-Backbone interact. energy: -0.212 local terms energy: -109.823881 where: bonds (distance) C4'-P energy: -12.181 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -22.795 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -36.352 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: 9 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -478.413621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.413621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.639901 (E_RNA) where: Base-Base interactions energy: -317.895 where: short stacking energy: -158.524 Base-Backbone interact. energy: -0.202 local terms energy: -160.543492 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -45.484 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -468.408547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.408547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.576638 (E_RNA) where: Base-Base interactions energy: -324.037 where: short stacking energy: -142.143 Base-Backbone interact. energy: -1.057 local terms energy: -143.483446 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -39.864 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -447.706978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.706978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.763905 (E_RNA) where: Base-Base interactions energy: -308.369 where: short stacking energy: -126.494 Base-Backbone interact. energy: -0.566 local terms energy: -138.829108 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -37.849 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: 42 Temperature: 1.050000 Total energy: -439.055626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.055626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.197061 (E_RNA) where: Base-Base interactions energy: -302.360 where: short stacking energy: -137.083 Base-Backbone interact. energy: -0.248 local terms energy: -136.589358 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -41.874 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -403.600196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.600196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.917227 (E_RNA) where: Base-Base interactions energy: -279.907 where: short stacking energy: -128.360 Base-Backbone interact. energy: 4.832 local terms energy: -128.842485 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -32.968 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: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -380.589952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.589952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.683668 (E_RNA) where: Base-Base interactions energy: -267.900 where: short stacking energy: -127.083 Base-Backbone interact. energy: -0.248 local terms energy: -112.535176 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -32.704 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -413.590438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.590438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.690450 (E_RNA) where: Base-Base interactions energy: -285.404 where: short stacking energy: -129.989 Base-Backbone interact. energy: -0.002 local terms energy: -128.284817 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -39.899 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -369.466218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.466218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.051851 (E_RNA) where: Base-Base interactions energy: -240.286 where: short stacking energy: -111.206 Base-Backbone interact. energy: 0.418 local terms energy: -130.183850 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -35.353 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: 9, replica: 6 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -352.288631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.288631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.722141 (E_RNA) where: Base-Base interactions energy: -243.256 where: short stacking energy: -114.252 Base-Backbone interact. energy: 0.593 local terms energy: -111.058917 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -27.775 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: 10, replica: 2 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -360.979236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.979236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.184005 (E_RNA) where: Base-Base interactions energy: -242.765 where: short stacking energy: -108.929 Base-Backbone interact. energy: 0.858 local terms energy: -119.277351 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -33.988 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: 9 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -472.709647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.709647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.807148 (E_RNA) where: Base-Base interactions energy: -312.644 where: short stacking energy: -152.779 Base-Backbone interact. energy: -0.036 local terms energy: -160.127197 where: bonds (distance) C4'-P energy: -30.877 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -46.572 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -457.635600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.635600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.751793 (E_RNA) where: Base-Base interactions energy: -306.838 where: short stacking energy: -128.528 Base-Backbone interact. energy: -0.072 local terms energy: -150.842116 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -43.394 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: 43 Temperature: 1.000000 Total energy: -444.944641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.944641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.314328 (E_RNA) where: Base-Base interactions energy: -300.333 where: short stacking energy: -141.007 Base-Backbone interact. energy: -0.002 local terms energy: -144.978985 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -39.829 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -438.661976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.661976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.902640 (E_RNA) where: Base-Base interactions energy: -298.843 where: short stacking energy: -146.146 Base-Backbone interact. energy: -0.101 local terms energy: -139.958534 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -45.708 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -432.116280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.116280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.233490 (E_RNA) where: Base-Base interactions energy: -302.843 where: short stacking energy: -124.043 Base-Backbone interact. energy: -0.672 local terms energy: -128.718395 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -36.403 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: 6, replica: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -424.007976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.007976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.552492 (E_RNA) where: Base-Base interactions energy: -294.550 where: short stacking energy: -132.643 Base-Backbone interact. energy: -0.024 local terms energy: -129.978446 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -41.446 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -391.603848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.603848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.526203 (E_RNA) where: Base-Base interactions energy: -261.437 where: short stacking energy: -116.375 Base-Backbone interact. energy: -0.183 local terms energy: -130.906476 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -34.273 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: 8, replica: 6 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -373.639460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.639460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.616377 (E_RNA) where: Base-Base interactions energy: -243.358 where: short stacking energy: -112.100 Base-Backbone interact. energy: -0.069 local terms energy: -132.188960 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -33.218 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -364.530586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.530586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.932720 (E_RNA) where: Base-Base interactions energy: -246.424 where: short stacking energy: -112.749 Base-Backbone interact. energy: -0.070 local terms energy: -118.438419 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -29.949 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: 10, replica: 2 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -353.897291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.897291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.556862 (E_RNA) where: Base-Base interactions energy: -250.364 where: short stacking energy: -118.805 Base-Backbone interact. energy: -0.152 local terms energy: -104.040500 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -34.786 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -474.823978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.823978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.844067 (E_RNA) where: Base-Base interactions energy: -317.864 where: short stacking energy: -151.686 Base-Backbone interact. energy: 1.994 local terms energy: -158.973616 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -33.377 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -45.270 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -465.157545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.157545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.347016 (E_RNA) where: Base-Base interactions energy: -328.634 where: short stacking energy: -133.040 Base-Backbone interact. energy: -0.530 local terms energy: -136.183260 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -36.314 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: 1 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -453.664132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.664132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.973656 (E_RNA) where: Base-Base interactions energy: -309.263 where: short stacking energy: -147.306 Base-Backbone interact. energy: 0.808 local terms energy: -145.518777 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -42.928 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -447.014654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.014654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.588268 (E_RNA) where: Base-Base interactions energy: -295.791 where: short stacking energy: -139.698 Base-Backbone interact. energy: -0.134 local terms energy: -151.663887 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -44.427 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: 5, replica: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -434.222998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.222998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.490600 (E_RNA) where: Base-Base interactions energy: -300.456 where: short stacking energy: -143.202 Base-Backbone interact. energy: -0.112 local terms energy: -133.922967 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -42.707 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: 6, replica: 5 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -425.093231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.093231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.273147 (E_RNA) where: Base-Base interactions energy: -284.263 where: short stacking energy: -121.340 Base-Backbone interact. energy: 0.072 local terms energy: -141.082019 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -38.154 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: 7, replica: 6 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -378.678785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.678785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.880473 (E_RNA) where: Base-Base interactions energy: -250.130 where: short stacking energy: -118.355 Base-Backbone interact. energy: -0.031 local terms energy: -128.719765 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -35.402 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: 3 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -407.345000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.345000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.550681 (E_RNA) where: Base-Base interactions energy: -286.153 where: short stacking energy: -117.866 Base-Backbone interact. energy: -1.558 local terms energy: -120.839012 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -38.238 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -370.456079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.456079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.394548 (E_RNA) where: Base-Base interactions energy: -244.561 where: short stacking energy: -113.758 Base-Backbone interact. energy: -0.026 local terms energy: -126.807611 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -34.202 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -343.861220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.861220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.217835 (E_RNA) where: Base-Base interactions energy: -229.175 where: short stacking energy: -106.424 Base-Backbone interact. energy: -0.763 local terms energy: -114.280001 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -33.322 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -473.855103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.855103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.111527 (E_RNA) where: Base-Base interactions energy: -314.260 where: short stacking energy: -156.841 Base-Backbone interact. energy: -1.288 local terms energy: -158.563685 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -465.360502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.360502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.899198 (E_RNA) where: Base-Base interactions energy: -305.467 where: short stacking energy: -144.813 Base-Backbone interact. energy: -0.001 local terms energy: -160.430960 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -46.140 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: 3, replica: 7 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -447.020800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.020800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.206878 (E_RNA) where: Base-Base interactions energy: -314.064 where: short stacking energy: -133.354 Base-Backbone interact. energy: -0.300 local terms energy: -132.843064 where: bonds (distance) C4'-P energy: -28.406 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -38.723 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: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -437.220409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.220409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.582616 (E_RNA) where: Base-Base interactions energy: -300.524 where: short stacking energy: -147.949 Base-Backbone interact. energy: -0.043 local terms energy: -137.015700 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -43.094 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: 5, replica: 10 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -434.134989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.134989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.346697 (E_RNA) where: Base-Base interactions energy: -299.734 where: short stacking energy: -143.575 Base-Backbone interact. energy: -0.040 local terms energy: -134.572614 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -45.096 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -431.768272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.768272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.785736 (E_RNA) where: Base-Base interactions energy: -292.545 where: short stacking energy: -134.530 Base-Backbone interact. energy: -0.251 local terms energy: -140.989787 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -41.299 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -373.873256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.873256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.397142 (E_RNA) where: Base-Base interactions energy: -240.700 where: short stacking energy: -111.965 Base-Backbone interact. energy: -0.009 local terms energy: -133.688563 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -31.946 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: 8, replica: 3 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -399.542544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.542544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.290617 (E_RNA) where: Base-Base interactions energy: -281.975 where: short stacking energy: -119.876 Base-Backbone interact. energy: -0.379 local terms energy: -118.936398 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -34.530 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -365.164639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.164639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.527296 (E_RNA) where: Base-Base interactions energy: -247.695 where: short stacking energy: -120.548 Base-Backbone interact. energy: -0.253 local terms energy: -117.579764 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -20.889 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -31.551 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: 8 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -352.993087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.993087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.130286 (E_RNA) where: Base-Base interactions energy: -237.635 where: short stacking energy: -105.787 Base-Backbone interact. energy: 0.566 local terms energy: -116.060546 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -27.069 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: 46 Temperature: 0.900000 Total energy: -475.997926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.997926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.090988 (E_RNA) where: Base-Base interactions energy: -313.805 where: short stacking energy: -151.509 Base-Backbone interact. energy: -0.003 local terms energy: -162.283022 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -46.652 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: 1 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -460.327202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.327202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.388409 (E_RNA) where: Base-Base interactions energy: -307.288 where: short stacking energy: -142.211 Base-Backbone interact. energy: -0.006 local terms energy: -153.094789 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -44.631 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: 7 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -449.073495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.073495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.243289 (E_RNA) where: Base-Base interactions energy: -300.100 where: short stacking energy: -129.848 Base-Backbone interact. energy: -0.527 local terms energy: -148.616396 where: bonds (distance) C4'-P energy: -31.615 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -36.390 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -431.918236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.918236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.951270 (E_RNA) where: Base-Base interactions energy: -301.190 where: short stacking energy: -145.618 Base-Backbone interact. energy: -0.002 local terms energy: -130.759310 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -42.610 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: 5 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -426.039618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.039618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.168492 (E_RNA) where: Base-Base interactions energy: -286.293 where: short stacking energy: -134.451 Base-Backbone interact. energy: -0.347 local terms energy: -139.528539 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -41.044 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -431.618269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.618269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.420078 (E_RNA) where: Base-Base interactions energy: -293.983 where: short stacking energy: -139.923 Base-Backbone interact. energy: -0.002 local terms energy: -140.434849 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -46.063 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -392.059370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.059370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.368037 (E_RNA) where: Base-Base interactions energy: -268.440 where: short stacking energy: -126.413 Base-Backbone interact. energy: -0.082 local terms energy: -123.846275 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -40.436 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -374.354690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.354690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.710343 (E_RNA) where: Base-Base interactions energy: -253.643 where: short stacking energy: -113.824 Base-Backbone interact. energy: -0.615 local terms energy: -121.452118 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -21.329 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -30.673 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: 9, replica: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -350.295058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.295058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.312315 (E_RNA) where: Base-Base interactions energy: -233.333 where: short stacking energy: -119.753 Base-Backbone interact. energy: -0.848 local terms energy: -116.131561 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -10.634 tors. eta vs tors. theta energy: -31.095 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: 2 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -351.352112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.352112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.564579 (E_RNA) where: Base-Base interactions energy: -242.937 where: short stacking energy: -109.108 Base-Backbone interact. energy: 0.359 local terms energy: -110.986671 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -32.938 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -468.886647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.886647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.031289 (E_RNA) where: Base-Base interactions energy: -317.162 where: short stacking energy: -150.175 Base-Backbone interact. energy: -0.249 local terms energy: -151.620765 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -45.817 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -460.904431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.904431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.360275 (E_RNA) where: Base-Base interactions energy: -308.261 where: short stacking energy: -158.531 Base-Backbone interact. energy: 1.052 local terms energy: -154.151814 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -452.080643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.080643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.115402 (E_RNA) where: Base-Base interactions energy: -309.968 where: short stacking energy: -143.280 Base-Backbone interact. energy: -0.018 local terms energy: -142.130048 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -40.886 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -449.524947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.524947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.732219 (E_RNA) where: Base-Base interactions energy: -308.527 where: short stacking energy: -133.578 Base-Backbone interact. energy: 2.609 local terms energy: -144.813713 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -43.113 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -425.091346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.091346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.394109 (E_RNA) where: Base-Base interactions energy: -293.999 where: short stacking energy: -133.664 Base-Backbone interact. energy: 2.586 local terms energy: -133.980991 where: bonds (distance) C4'-P energy: -15.229 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -37.847 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: 10 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -412.084527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.084527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.208024 (E_RNA) where: Base-Base interactions energy: -275.153 where: short stacking energy: -121.966 Base-Backbone interact. energy: -0.217 local terms energy: -136.838557 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -37.503 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -386.495774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.495774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.229602 (E_RNA) where: Base-Base interactions energy: -273.898 where: short stacking energy: -113.029 Base-Backbone interact. energy: -0.894 local terms energy: -112.437271 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -32.363 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -369.748459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.748459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.006229 (E_RNA) where: Base-Base interactions energy: -250.642 where: short stacking energy: -106.802 Base-Backbone interact. energy: -1.039 local terms energy: -118.325667 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -30.748 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -351.774519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.774519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.919878 (E_RNA) where: Base-Base interactions energy: -238.668 where: short stacking energy: -101.533 Base-Backbone interact. energy: -0.115 local terms energy: -114.136842 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -27.969 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: 10, replica: 2 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -342.506273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.506273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.757919 (E_RNA) where: Base-Base interactions energy: -226.338 where: short stacking energy: -100.428 Base-Backbone interact. energy: -0.520 local terms energy: -115.899337 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -31.465 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -458.962199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.962199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.691371 (E_RNA) where: Base-Base interactions energy: -314.847 where: short stacking energy: -144.353 Base-Backbone interact. energy: -0.840 local terms energy: -144.003675 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -45.429 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -457.440600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.440600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.660209 (E_RNA) where: Base-Base interactions energy: -318.418 where: short stacking energy: -152.201 Base-Backbone interact. energy: -0.037 local terms energy: -139.205484 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -44.979 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -460.662770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.662770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.838275 (E_RNA) where: Base-Base interactions energy: -322.350 where: short stacking energy: -152.225 Base-Backbone interact. energy: -0.196 local terms energy: -139.293176 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -47.831 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -443.107180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.107180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.317801 (E_RNA) where: Base-Base interactions energy: -298.054 where: short stacking energy: -139.974 Base-Backbone interact. energy: 0.645 local terms energy: -145.908053 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -45.748 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: 10 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -439.361549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.361549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.746047 (E_RNA) where: Base-Base interactions energy: -304.057 where: short stacking energy: -118.109 Base-Backbone interact. energy: -0.745 local terms energy: -135.944054 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -40.106 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -410.861848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.861848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.077325 (E_RNA) where: Base-Base interactions energy: -282.921 where: short stacking energy: -125.309 Base-Backbone interact. energy: -0.018 local terms energy: -128.137697 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -39.032 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -420.920610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.920610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.691426 (E_RNA) where: Base-Base interactions energy: -299.200 where: short stacking energy: -128.764 Base-Backbone interact. energy: 0.278 local terms energy: -123.768808 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -17.851 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -40.682 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -378.088590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.088590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.553878 (E_RNA) where: Base-Base interactions energy: -251.070 where: short stacking energy: -121.055 Base-Backbone interact. energy: -0.586 local terms energy: -127.897707 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -37.043 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: 9, replica: 8 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -351.333377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.333377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.669380 (E_RNA) where: Base-Base interactions energy: -232.899 where: short stacking energy: -112.335 Base-Backbone interact. energy: -0.491 local terms energy: -118.278931 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -35.321 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -369.353064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.353064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.533861 (E_RNA) where: Base-Base interactions energy: -251.775 where: short stacking energy: -116.979 Base-Backbone interact. energy: -0.039 local terms energy: -117.719443 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -32.829 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: 9 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -470.084553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.084553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.108684 (E_RNA) where: Base-Base interactions energy: -330.739 where: short stacking energy: -138.572 Base-Backbone interact. energy: -0.264 local terms energy: -139.105782 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -40.172 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -464.134126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.134126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.441644 (E_RNA) where: Base-Base interactions energy: -320.891 where: short stacking energy: -151.100 Base-Backbone interact. energy: -0.068 local terms energy: -144.482082 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -44.392 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: 3, replica: 5 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -452.179222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.179222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.844491 (E_RNA) where: Base-Base interactions energy: -322.797 where: short stacking energy: -141.506 Base-Backbone interact. energy: -0.010 local terms energy: -131.037490 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -43.794 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: 4, replica: 10 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -444.999429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.999429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.721405 (E_RNA) where: Base-Base interactions energy: -295.923 where: short stacking energy: -131.671 Base-Backbone interact. energy: -0.048 local terms energy: -150.750771 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -32.394 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -43.924 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -432.829190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.829190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.971813 (E_RNA) where: Base-Base interactions energy: -288.371 where: short stacking energy: -134.290 Base-Backbone interact. energy: -0.225 local terms energy: -144.376162 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -42.411 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -409.452479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.452479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.343821 (E_RNA) where: Base-Base interactions energy: -276.889 where: short stacking energy: -135.592 Base-Backbone interact. energy: -0.009 local terms energy: -133.445456 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -41.364 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -382.459671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.459671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.524044 (E_RNA) where: Base-Base interactions energy: -257.302 where: short stacking energy: -119.880 Base-Backbone interact. energy: -0.012 local terms energy: -127.209884 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -35.385 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: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -381.280645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.280645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.642337 (E_RNA) where: Base-Base interactions energy: -272.520 where: short stacking energy: -115.450 Base-Backbone interact. energy: -0.320 local terms energy: -108.802946 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -27.426 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: 9, replica: 6 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -365.466913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.466913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.698790 (E_RNA) where: Base-Base interactions energy: -245.159 where: short stacking energy: -113.944 Base-Backbone interact. energy: -0.113 local terms energy: -122.426596 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -37.631 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -342.066098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.066098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.478768 (E_RNA) where: Base-Base interactions energy: -224.082 where: short stacking energy: -98.207 Base-Backbone interact. energy: -0.688 local terms energy: -117.708212 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -34.225 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: 1, replica: 9 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -480.455895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.455895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.460283 (E_RNA) where: Base-Base interactions energy: -329.336 where: short stacking energy: -143.710 Base-Backbone interact. energy: -0.008 local terms energy: -151.116961 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -44.225 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -467.037522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.037522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.114476 (E_RNA) where: Base-Base interactions energy: -311.121 where: short stacking energy: -137.210 Base-Backbone interact. energy: 0.466 local terms energy: -158.459848 where: bonds (distance) C4'-P energy: -30.340 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -43.866 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -449.113252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.113252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.161090 (E_RNA) where: Base-Base interactions energy: -302.385 where: short stacking energy: -147.824 Base-Backbone interact. energy: -0.218 local terms energy: -146.558190 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -41.728 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: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -451.084190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.084190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.182667 (E_RNA) where: Base-Base interactions energy: -306.438 where: short stacking energy: -141.393 Base-Backbone interact. energy: -0.294 local terms energy: -145.451398 where: bonds (distance) C4'-P energy: -29.826 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -43.425 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: 5, replica: 1 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -428.777825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.777825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.850657 (E_RNA) where: Base-Base interactions energy: -286.779 where: short stacking energy: -129.379 Base-Backbone interact. energy: -0.773 local terms energy: -141.298596 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -40.193 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: 3 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -401.075965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.075965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.493013 (E_RNA) where: Base-Base interactions energy: -269.973 where: short stacking energy: -132.089 Base-Backbone interact. energy: -0.085 local terms energy: -131.435078 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -21.250 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -39.720 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -408.611970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.611970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.935137 (E_RNA) where: Base-Base interactions energy: -281.878 where: short stacking energy: -128.041 Base-Backbone interact. energy: -0.714 local terms energy: -126.343307 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -34.838 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: 8, replica: 8 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -375.700591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.700591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.890927 (E_RNA) where: Base-Base interactions energy: -251.540 where: short stacking energy: -115.729 Base-Backbone interact. energy: -0.207 local terms energy: -124.143454 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -31.401 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: 2 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -370.477439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.477439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.580625 (E_RNA) where: Base-Base interactions energy: -246.766 where: short stacking energy: -123.465 Base-Backbone interact. energy: 2.042 local terms energy: -125.856766 where: bonds (distance) C4'-P energy: -14.274 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -40.057 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: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -375.013539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.013539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.411546 (E_RNA) where: Base-Base interactions energy: -254.611 where: short stacking energy: -113.806 Base-Backbone interact. energy: 1.081 local terms energy: -121.882251 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -34.531 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: 9 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -467.219608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.219608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.407691 (E_RNA) where: Base-Base interactions energy: -317.676 where: short stacking energy: -145.245 Base-Backbone interact. energy: -0.139 local terms energy: -149.592792 where: bonds (distance) C4'-P energy: -28.737 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -45.425 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -463.982673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.982673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.123053 (E_RNA) where: Base-Base interactions energy: -321.375 where: short stacking energy: -149.367 Base-Backbone interact. energy: -0.785 local terms energy: -141.963386 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -42.044 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: 7 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -456.457010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.457010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.306093 (E_RNA) where: Base-Base interactions energy: -311.705 where: short stacking energy: -147.177 Base-Backbone interact. energy: -0.614 local terms energy: -145.987276 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -43.773 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: 4, replica: 1 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -442.776815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.776815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.845829 (E_RNA) where: Base-Base interactions energy: -306.955 where: short stacking energy: -151.121 Base-Backbone interact. energy: -0.116 local terms energy: -136.775637 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -44.917 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -443.622504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.622504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.057717 (E_RNA) where: Base-Base interactions energy: -305.318 where: short stacking energy: -139.620 Base-Backbone interact. energy: -0.002 local terms energy: -139.737872 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -46.030 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -423.119614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.119614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.228817 (E_RNA) where: Base-Base interactions energy: -295.305 where: short stacking energy: -125.099 Base-Backbone interact. energy: -0.102 local terms energy: -127.821735 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -37.705 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -361.190203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.190203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.434845 (E_RNA) where: Base-Base interactions energy: -232.856 where: short stacking energy: -103.474 Base-Backbone interact. energy: 0.895 local terms energy: -129.473647 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -32.108 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: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -367.187206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.187206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.218978 (E_RNA) where: Base-Base interactions energy: -232.941 where: short stacking energy: -118.322 Base-Backbone interact. energy: -0.172 local terms energy: -134.105842 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -34.753 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -366.245697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.245697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.599024 (E_RNA) where: Base-Base interactions energy: -235.247 where: short stacking energy: -109.909 Base-Backbone interact. energy: -0.034 local terms energy: -131.318018 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -32.402 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -38.169 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: 51 Temperature: 1.350000 Total energy: -349.882585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.882585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.264292 (E_RNA) where: Base-Base interactions energy: -243.670 where: short stacking energy: -99.501 Base-Backbone interact. energy: -0.073 local terms energy: -106.521232 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -28.084 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -470.278769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.278769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.752059 (E_RNA) where: Base-Base interactions energy: -325.610 where: short stacking energy: -138.851 Base-Backbone interact. energy: -0.098 local terms energy: -146.044305 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -43.648 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: 2, replica: 9 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -468.402500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.402500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.673507 (E_RNA) where: Base-Base interactions energy: -315.941 where: short stacking energy: -134.542 Base-Backbone interact. energy: -0.728 local terms energy: -152.004405 where: bonds (distance) C4'-P energy: -32.446 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -40.770 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -454.070695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.070695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.126824 (E_RNA) where: Base-Base interactions energy: -307.430 where: short stacking energy: -147.886 Base-Backbone interact. energy: -0.256 local terms energy: -146.440652 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -39.601 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: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -435.851076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.851076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.181902 (E_RNA) where: Base-Base interactions energy: -292.917 where: short stacking energy: -134.624 Base-Backbone interact. energy: -0.357 local terms energy: -142.907504 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -41.026 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -432.100676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.100676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.398599 (E_RNA) where: Base-Base interactions energy: -298.368 where: short stacking energy: -126.608 Base-Backbone interact. energy: -1.053 local terms energy: -132.977397 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -37.726 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: 4 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -430.616271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.616271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.069901 (E_RNA) where: Base-Base interactions energy: -296.827 where: short stacking energy: -134.662 Base-Backbone interact. energy: -0.771 local terms energy: -133.472523 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -42.413 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: 7, replica: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -383.609859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.609859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.854478 (E_RNA) where: Base-Base interactions energy: -258.134 where: short stacking energy: -113.851 Base-Backbone interact. energy: -0.812 local terms energy: -124.908082 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -35.543 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: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -368.700703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.700703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.265484 (E_RNA) where: Base-Base interactions energy: -257.963 where: short stacking energy: -117.960 Base-Backbone interact. energy: -1.002 local terms energy: -111.300298 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -28.818 Dist. restrs. and SS energy: 1.565 (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: 2 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -363.898969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.898969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.021101 (E_RNA) where: Base-Base interactions energy: -245.628 where: short stacking energy: -116.566 Base-Backbone interact. energy: -0.164 local terms energy: -119.228725 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -33.211 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: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -356.659541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.659541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.346207 (E_RNA) where: Base-Base interactions energy: -251.930 where: short stacking energy: -114.787 Base-Backbone interact. energy: -0.653 local terms energy: -106.763232 where: bonds (distance) C4'-P energy: -13.781 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -32.540 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: 1, replica: 10 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -473.587502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.587502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.977780 (E_RNA) where: Base-Base interactions energy: -320.553 where: short stacking energy: -148.408 Base-Backbone interact. energy: -0.399 local terms energy: -153.025975 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -46.396 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -459.219860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.219860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.295439 (E_RNA) where: Base-Base interactions energy: -310.706 where: short stacking energy: -142.099 Base-Backbone interact. energy: -0.855 local terms energy: -147.734562 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -23.805 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -43.091 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: 9 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -460.271228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.271228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.370986 (E_RNA) where: Base-Base interactions energy: -306.219 where: short stacking energy: -143.723 Base-Backbone interact. energy: -0.004 local terms energy: -154.148107 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -46.061 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -435.658474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.658474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.906342 (E_RNA) where: Base-Base interactions energy: -298.129 where: short stacking energy: -127.330 Base-Backbone interact. energy: -0.947 local terms energy: -136.830368 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -37.043 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -420.844517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.844517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.691465 (E_RNA) where: Base-Base interactions energy: -291.685 where: short stacking energy: -121.080 Base-Backbone interact. energy: -0.846 local terms energy: -129.160316 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -34.793 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -422.315177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.315177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.232609 (E_RNA) where: Base-Base interactions energy: -289.373 where: short stacking energy: -146.314 Base-Backbone interact. energy: -0.710 local terms energy: -133.149781 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -45.120 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -368.648141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.648141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.493742 (E_RNA) where: Base-Base interactions energy: -242.499 where: short stacking energy: -111.644 Base-Backbone interact. energy: -0.321 local terms energy: -126.673378 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -34.375 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: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -365.066789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.066789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.178739 (E_RNA) where: Base-Base interactions energy: -237.811 where: short stacking energy: -113.278 Base-Backbone interact. energy: -0.091 local terms energy: -127.276883 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -36.342 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: 9, replica: 3 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -354.846321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.846321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.103315 (E_RNA) where: Base-Base interactions energy: -246.013 where: short stacking energy: -113.581 Base-Backbone interact. energy: 2.819 local terms energy: -111.909295 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -8.304 tors. eta vs tors. theta energy: -30.736 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: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -341.473040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.473040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.475690 (E_RNA) where: Base-Base interactions energy: -229.702 where: short stacking energy: -88.709 Base-Backbone interact. energy: -0.063 local terms energy: -112.710893 where: bonds (distance) C4'-P energy: -13.317 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -28.884 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: 1, replica: 10 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -466.181778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.181778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.831505 (E_RNA) where: Base-Base interactions energy: -316.158 where: short stacking energy: -158.589 Base-Backbone interact. energy: -0.102 local terms energy: -150.571057 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -47.691 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -460.953619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.953619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.004458 (E_RNA) where: Base-Base interactions energy: -305.974 where: short stacking energy: -147.130 Base-Backbone interact. energy: -0.149 local terms energy: -156.880814 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -44.182 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: 3, replica: 9 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -455.390513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.390513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.482834 (E_RNA) where: Base-Base interactions energy: -309.662 where: short stacking energy: -151.338 Base-Backbone interact. energy: -0.527 local terms energy: -145.294310 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -44.838 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: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -449.439845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.439845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.522694 (E_RNA) where: Base-Base interactions energy: -313.962 where: short stacking energy: -130.013 Base-Backbone interact. energy: -0.642 local terms energy: -134.919041 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -34.187 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: 4 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -443.880262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.880262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.699814 (E_RNA) where: Base-Base interactions energy: -301.898 where: short stacking energy: -147.017 Base-Backbone interact. energy: 1.298 local terms energy: -144.100077 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -44.478 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -414.916295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.916295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.500788 (E_RNA) where: Base-Base interactions energy: -289.068 where: short stacking energy: -114.921 Base-Backbone interact. energy: -0.339 local terms energy: -127.093027 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -34.159 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -382.460127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.460127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.946791 (E_RNA) where: Base-Base interactions energy: -256.151 where: short stacking energy: -135.317 Base-Backbone interact. energy: -0.082 local terms energy: -126.713549 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -40.363 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: 8, replica: 2 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -369.791265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.791265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.984050 (E_RNA) where: Base-Base interactions energy: -250.470 where: short stacking energy: -116.568 Base-Backbone interact. energy: -0.656 local terms energy: -118.858050 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -31.228 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: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -366.137290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.137290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.346991 (E_RNA) where: Base-Base interactions energy: -237.516 where: short stacking energy: -115.692 Base-Backbone interact. energy: -0.881 local terms energy: -127.949733 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -36.602 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -372.094899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.094899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.615288 (E_RNA) where: Base-Base interactions energy: -255.509 where: short stacking energy: -111.454 Base-Backbone interact. energy: -0.308 local terms energy: -116.797827 where: bonds (distance) C4'-P energy: -8.622 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -40.849 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -463.723263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.723263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.456167 (E_RNA) where: Base-Base interactions energy: -312.490 where: short stacking energy: -141.297 Base-Backbone interact. energy: -0.694 local terms energy: -151.272249 where: bonds (distance) C4'-P energy: -30.290 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -41.524 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -463.083029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.083029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.121501 (E_RNA) where: Base-Base interactions energy: -326.246 where: short stacking energy: -142.590 Base-Backbone interact. energy: 1.293 local terms energy: -138.169297 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -39.001 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: 1 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -454.855538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.855538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.165190 (E_RNA) where: Base-Base interactions energy: -307.442 where: short stacking energy: -146.134 Base-Backbone interact. energy: -0.038 local terms energy: -148.685816 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -45.553 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: 4 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -450.163654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.163654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.202756 (E_RNA) where: Base-Base interactions energy: -304.472 where: short stacking energy: -152.908 Base-Backbone interact. energy: 0.214 local terms energy: -145.943804 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -44.313 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: 5 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -447.606209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.606209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.694065 (E_RNA) where: Base-Base interactions energy: -319.602 where: short stacking energy: -139.157 Base-Backbone interact. energy: -0.448 local terms energy: -127.644815 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -34.755 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -409.663302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.663302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.700026 (E_RNA) where: Base-Base interactions energy: -276.652 where: short stacking energy: -127.346 Base-Backbone interact. energy: -0.134 local terms energy: -132.913203 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -40.490 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: 55 Temperature: 1.200000 Total energy: -414.459928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.459928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.668137 (E_RNA) where: Base-Base interactions energy: -289.850 where: short stacking energy: -125.356 Base-Backbone interact. energy: -0.139 local terms energy: -124.679157 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -37.015 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -377.474417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.474417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.040516 (E_RNA) where: Base-Base interactions energy: -247.816 where: short stacking energy: -119.222 Base-Backbone interact. energy: -0.144 local terms energy: -130.080316 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -32.318 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: 2 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -356.486710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.486710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.254608 (E_RNA) where: Base-Base interactions energy: -254.164 where: short stacking energy: -116.123 Base-Backbone interact. energy: 0.828 local terms energy: -104.918197 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -13.463 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -33.300 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -334.172179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.172179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.782890 (E_RNA) where: Base-Base interactions energy: -227.945 where: short stacking energy: -106.185 Base-Backbone interact. energy: -1.027 local terms energy: -105.810124 where: bonds (distance) C4'-P energy: -11.221 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -23.027 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -29.018 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -472.156071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.156071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.175584 (E_RNA) where: Base-Base interactions energy: -327.362 where: short stacking energy: -157.206 Base-Backbone interact. energy: -0.002 local terms energy: -146.812088 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -42.902 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -463.141848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.141848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.315212 (E_RNA) where: Base-Base interactions energy: -313.868 where: short stacking energy: -136.673 Base-Backbone interact. energy: -0.788 local terms energy: -148.659419 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -38.531 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: 4 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -459.277321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.277321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.472127 (E_RNA) where: Base-Base interactions energy: -312.325 where: short stacking energy: -150.107 Base-Backbone interact. energy: -0.008 local terms energy: -147.138551 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -43.486 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: 1 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -436.908550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.908550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.036974 (E_RNA) where: Base-Base interactions energy: -290.910 where: short stacking energy: -142.716 Base-Backbone interact. energy: -0.112 local terms energy: -146.014093 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -42.411 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: 7 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -444.111352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.111352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.779820 (E_RNA) where: Base-Base interactions energy: -308.770 where: short stacking energy: -138.526 Base-Backbone interact. energy: -0.092 local terms energy: -135.917892 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -43.601 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: 6, replica: 5 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -424.619683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.619683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.679545 (E_RNA) where: Base-Base interactions energy: -300.523 where: short stacking energy: -121.801 Base-Backbone interact. energy: -1.278 local terms energy: -122.879144 where: bonds (distance) C4'-P energy: -14.825 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -38.417 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: 6 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -382.444438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.444438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.046581 (E_RNA) where: Base-Base interactions energy: -265.945 where: short stacking energy: -116.048 Base-Backbone interact. energy: -0.184 local terms energy: -117.917475 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -10.913 tors. eta vs tors. theta energy: -32.669 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -348.486187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.486187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.937257 (E_RNA) where: Base-Base interactions energy: -232.731 where: short stacking energy: -102.687 Base-Backbone interact. energy: -0.535 local terms energy: -115.671840 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -24.856 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -366.345514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.345514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.667841 (E_RNA) where: Base-Base interactions energy: -236.429 where: short stacking energy: -119.147 Base-Backbone interact. energy: -0.365 local terms energy: -129.873145 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -37.239 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: 3 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -349.534816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.534816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.993968 (E_RNA) where: Base-Base interactions energy: -218.172 where: short stacking energy: -106.600 Base-Backbone interact. energy: 0.961 local terms energy: -132.782701 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -28.969 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: 1, replica: 9 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -469.033112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.033112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.226129 (E_RNA) where: Base-Base interactions energy: -316.656 where: short stacking energy: -146.836 Base-Backbone interact. energy: -1.076 local terms energy: -151.494135 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -45.147 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -467.349587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.349587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.408060 (E_RNA) where: Base-Base interactions energy: -325.239 where: short stacking energy: -141.332 Base-Backbone interact. energy: -0.650 local terms energy: -141.519338 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -40.644 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -444.813892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.813892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.896297 (E_RNA) where: Base-Base interactions energy: -296.361 where: short stacking energy: -132.260 Base-Backbone interact. energy: 0.206 local terms energy: -148.741500 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -31.722 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -41.718 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: 7 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -448.141343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.141343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.298130 (E_RNA) where: Base-Base interactions energy: -308.876 where: short stacking energy: -138.648 Base-Backbone interact. energy: -1.559 local terms energy: -137.862951 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -37.587 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: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -434.233568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.233568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.074834 (E_RNA) where: Base-Base interactions energy: -302.556 where: short stacking energy: -136.749 Base-Backbone interact. energy: -0.008 local terms energy: -133.511195 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -44.545 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: 5 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -440.409343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.409343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.887146 (E_RNA) where: Base-Base interactions energy: -303.186 where: short stacking energy: -125.927 Base-Backbone interact. energy: -0.152 local terms energy: -137.549032 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -36.560 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -380.159065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.159065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.161572 (E_RNA) where: Base-Base interactions energy: -255.503 where: short stacking energy: -117.772 Base-Backbone interact. energy: -0.008 local terms energy: -126.650719 where: bonds (distance) C4'-P energy: -15.156 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -36.987 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: 8, replica: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -379.330961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.330961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.234705 (E_RNA) where: Base-Base interactions energy: -255.401 where: short stacking energy: -122.258 Base-Backbone interact. energy: -0.129 local terms energy: -124.704732 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -19.041 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -40.867 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: 8 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -346.206344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.206344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.345807 (E_RNA) where: Base-Base interactions energy: -237.268 where: short stacking energy: -106.043 Base-Backbone interact. energy: -0.013 local terms energy: -111.065434 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -17.729 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -31.404 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: 10, replica: 3 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -351.061840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.061840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.327670 (E_RNA) where: Base-Base interactions energy: -226.938 where: short stacking energy: -102.767 Base-Backbone interact. energy: -1.095 local terms energy: -123.293891 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -31.483 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -466.008423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.008423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.175361 (E_RNA) where: Base-Base interactions energy: -319.738 where: short stacking energy: -140.713 Base-Backbone interact. energy: -0.600 local terms energy: -145.837692 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -41.835 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: 2, replica: 9 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -451.263618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.263618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.344497 (E_RNA) where: Base-Base interactions energy: -306.458 where: short stacking energy: -138.216 Base-Backbone interact. energy: -0.773 local terms energy: -144.113893 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -43.232 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -460.951119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.951119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.061337 (E_RNA) where: Base-Base interactions energy: -316.430 where: short stacking energy: -135.576 Base-Backbone interact. energy: 1.456 local terms energy: -146.086853 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -39.268 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: 10 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -439.524839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.524839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.739577 (E_RNA) where: Base-Base interactions energy: -306.418 where: short stacking energy: -143.550 Base-Backbone interact. energy: -0.255 local terms energy: -133.066996 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -37.536 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: 1 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -446.816857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.816857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.151898 (E_RNA) where: Base-Base interactions energy: -307.113 where: short stacking energy: -140.423 Base-Backbone interact. energy: 0.695 local terms energy: -141.733655 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -18.940 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -45.337 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -426.538882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.538882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.822552 (E_RNA) where: Base-Base interactions energy: -293.651 where: short stacking energy: -119.832 Base-Backbone interact. energy: -0.331 local terms energy: -132.840864 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -39.739 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -396.589269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.589269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.818383 (E_RNA) where: Base-Base interactions energy: -281.211 where: short stacking energy: -130.299 Base-Backbone interact. energy: -1.130 local terms energy: -114.477307 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -17.793 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -33.224 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -382.678320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.678320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.546298 (E_RNA) where: Base-Base interactions energy: -263.891 where: short stacking energy: -125.392 Base-Backbone interact. energy: -0.038 local terms energy: -125.616841 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: -38.100 Dist. restrs. and SS energy: 6.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -359.124245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.124245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.473991 (E_RNA) where: Base-Base interactions energy: -243.040 where: short stacking energy: -109.650 Base-Backbone interact. energy: -0.567 local terms energy: -115.867213 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -31.760 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: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -359.694390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.694390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.437515 (E_RNA) where: Base-Base interactions energy: -239.048 where: short stacking energy: -98.345 Base-Backbone interact. energy: -1.398 local terms energy: -120.991033 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -27.584 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -480.288977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.288977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.433766 (E_RNA) where: Base-Base interactions energy: -332.542 where: short stacking energy: -147.025 Base-Backbone interact. energy: 0.221 local terms energy: -148.113421 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -40.207 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: 9 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -450.198509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.198509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.386900 (E_RNA) where: Base-Base interactions energy: -304.385 where: short stacking energy: -141.027 Base-Backbone interact. energy: -0.049 local terms energy: -145.952675 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -42.751 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: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -453.366666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.366666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.584875 (E_RNA) where: Base-Base interactions energy: -314.755 where: short stacking energy: -133.746 Base-Backbone interact. energy: -0.885 local terms energy: -137.944622 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -34.837 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: 59 Temperature: 1.050000 Total energy: -453.463141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.463141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.951266 (E_RNA) where: Base-Base interactions energy: -307.391 where: short stacking energy: -140.085 Base-Backbone interact. energy: -0.448 local terms energy: -146.111814 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -39.453 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: 5, replica: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -429.063721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.063721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.531400 (E_RNA) where: Base-Base interactions energy: -294.596 where: short stacking energy: -125.291 Base-Backbone interact. energy: -0.090 local terms energy: -134.845734 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -36.545 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -394.287030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.287030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.520904 (E_RNA) where: Base-Base interactions energy: -268.335 where: short stacking energy: -131.629 Base-Backbone interact. energy: -0.901 local terms energy: -125.284594 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -35.750 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -408.233782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.233782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.712503 (E_RNA) where: Base-Base interactions energy: -279.693 where: short stacking energy: -123.362 Base-Backbone interact. energy: -0.069 local terms energy: -128.951097 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -40.605 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -365.593955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.593955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.805312 (E_RNA) where: Base-Base interactions energy: -246.653 where: short stacking energy: -113.578 Base-Backbone interact. energy: -0.015 local terms energy: -120.137723 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -32.994 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -356.283925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.283925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.299996 (E_RNA) where: Base-Base interactions energy: -242.950 where: short stacking energy: -108.073 Base-Backbone interact. energy: -0.003 local terms energy: -119.347107 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -16.214 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -32.570 Dist. restrs. and SS energy: 6.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -366.549682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.549682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.508971 (E_RNA) where: Base-Base interactions energy: -255.929 where: short stacking energy: -105.637 Base-Backbone interact. energy: 0.292 local terms energy: -112.872053 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -27.936 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: 1, replica: 9 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -472.329580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.329580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.408403 (E_RNA) where: Base-Base interactions energy: -321.508 where: short stacking energy: -152.272 Base-Backbone interact. energy: -0.006 local terms energy: -150.894314 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -43.591 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -469.085603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.085603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.725321 (E_RNA) where: Base-Base interactions energy: -331.390 where: short stacking energy: -146.820 Base-Backbone interact. energy: 1.296 local terms energy: -139.630496 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -39.112 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: 3, replica: 1 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -454.927911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.927911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.236274 (E_RNA) where: Base-Base interactions energy: -314.529 where: short stacking energy: -128.533 Base-Backbone interact. energy: -0.212 local terms energy: -140.495620 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -36.813 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -437.391576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.391576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.614407 (E_RNA) where: Base-Base interactions energy: -305.058 where: short stacking energy: -132.366 Base-Backbone interact. energy: -0.800 local terms energy: -131.755797 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -35.988 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -453.315183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.315183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.505617 (E_RNA) where: Base-Base interactions energy: -312.488 where: short stacking energy: -138.755 Base-Backbone interact. energy: 0.381 local terms energy: -141.399103 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -39.160 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -421.320172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.320172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.637347 (E_RNA) where: Base-Base interactions energy: -291.831 where: short stacking energy: -149.312 Base-Backbone interact. energy: -0.002 local terms energy: -129.804197 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -40.671 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -397.866590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.866590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.013972 (E_RNA) where: Base-Base interactions energy: -268.060 where: short stacking energy: -122.099 Base-Backbone interact. energy: -0.131 local terms energy: -129.822780 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -35.695 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -370.399327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.399327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.464453 (E_RNA) where: Base-Base interactions energy: -249.295 where: short stacking energy: -122.662 Base-Backbone interact. energy: 0.546 local terms energy: -121.715701 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -34.575 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -376.426563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.426563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.613552 (E_RNA) where: Base-Base interactions energy: -263.286 where: short stacking energy: -118.494 Base-Backbone interact. energy: 0.542 local terms energy: -113.869371 where: bonds (distance) C4'-P energy: -13.241 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -35.208 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -344.292878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.292878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.791008 (E_RNA) where: Base-Base interactions energy: -228.881 where: short stacking energy: -94.610 Base-Backbone interact. energy: -0.775 local terms energy: -122.134850 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -14.947 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -34.598 Dist. restrs. and SS energy: 7.498 (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: 9 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -457.745939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.745939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.964477 (E_RNA) where: Base-Base interactions energy: -307.570 where: short stacking energy: -153.055 Base-Backbone interact. energy: 0.835 local terms energy: -151.230218 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -46.684 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: 61 Temperature: 0.950000 Total energy: -461.433452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.433452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.774802 (E_RNA) where: Base-Base interactions energy: -328.498 where: short stacking energy: -145.831 Base-Backbone interact. energy: -0.345 local terms energy: -132.931209 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -21.346 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -39.080 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: 3, replica: 4 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -468.120199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.120199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.211195 (E_RNA) where: Base-Base interactions energy: -325.808 where: short stacking energy: -136.953 Base-Backbone interact. energy: -0.300 local terms energy: -142.103247 where: bonds (distance) C4'-P energy: -29.073 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -39.632 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -450.106283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.106283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.209043 (E_RNA) where: Base-Base interactions energy: -310.183 where: short stacking energy: -128.459 Base-Backbone interact. energy: -0.624 local terms energy: -139.401158 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -39.935 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: 61 Temperature: 1.100000 Total energy: -423.542171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.542171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.300688 (E_RNA) where: Base-Base interactions energy: -295.506 where: short stacking energy: -128.275 Base-Backbone interact. energy: -0.877 local terms energy: -127.917811 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -44.232 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: 6, replica: 2 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -432.196243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.196243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.293508 (E_RNA) where: Base-Base interactions energy: -299.158 where: short stacking energy: -131.649 Base-Backbone interact. energy: -0.086 local terms energy: -133.049247 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -36.499 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -388.001548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.001548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.491844 (E_RNA) where: Base-Base interactions energy: -263.421 where: short stacking energy: -110.034 Base-Backbone interact. energy: -0.254 local terms energy: -126.816421 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -30.842 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -374.282069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.282069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.294504 (E_RNA) where: Base-Base interactions energy: -244.891 where: short stacking energy: -111.846 Base-Backbone interact. energy: -0.238 local terms energy: -129.165153 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -35.412 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -363.537589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.537589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.935720 (E_RNA) where: Base-Base interactions energy: -240.927 where: short stacking energy: -113.097 Base-Backbone interact. energy: -0.646 local terms energy: -122.362624 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -33.094 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: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -344.926725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.926725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.733450 (E_RNA) where: Base-Base interactions energy: -240.773 where: short stacking energy: -105.729 Base-Backbone interact. energy: 1.167 local terms energy: -109.127508 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -12.474 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -32.574 Dist. restrs. and SS energy: 3.807 (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: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -477.198200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.198200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.453350 (E_RNA) where: Base-Base interactions energy: -320.349 where: short stacking energy: -142.639 Base-Backbone interact. energy: -0.343 local terms energy: -156.761889 where: bonds (distance) C4'-P energy: -32.228 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -39.659 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -458.285655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.285655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.337881 (E_RNA) where: Base-Base interactions energy: -310.963 where: short stacking energy: -149.849 Base-Backbone interact. energy: -0.078 local terms energy: -147.296108 where: bonds (distance) C4'-P energy: -30.393 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -45.426 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -450.754397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.754397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.101576 (E_RNA) where: Base-Base interactions energy: -305.968 where: short stacking energy: -135.232 Base-Backbone interact. energy: -0.074 local terms energy: -145.059553 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -42.070 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: 4, replica: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -445.771350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.771350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.019364 (E_RNA) where: Base-Base interactions energy: -306.393 where: short stacking energy: -145.751 Base-Backbone interact. energy: -0.594 local terms energy: -139.032325 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -47.268 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -446.478274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.478274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.555989 (E_RNA) where: Base-Base interactions energy: -305.838 where: short stacking energy: -144.404 Base-Backbone interact. energy: -0.021 local terms energy: -140.697006 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -44.093 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -425.586515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.586515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.728402 (E_RNA) where: Base-Base interactions energy: -284.358 where: short stacking energy: -132.525 Base-Backbone interact. energy: -0.511 local terms energy: -140.859355 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -37.620 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: 8 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -374.072393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.072393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.224659 (E_RNA) where: Base-Base interactions energy: -258.434 where: short stacking energy: -114.833 Base-Backbone interact. energy: -0.419 local terms energy: -115.372008 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -29.384 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -371.792560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.792560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.135732 (E_RNA) where: Base-Base interactions energy: -261.613 where: short stacking energy: -103.042 Base-Backbone interact. energy: -0.737 local terms energy: -109.786338 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -25.336 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: 9, replica: 3 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -347.237182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.237182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.345603 (E_RNA) where: Base-Base interactions energy: -226.755 where: short stacking energy: -102.078 Base-Backbone interact. energy: 0.485 local terms energy: -121.075563 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -23.018 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -351.768658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.768658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.868153 (E_RNA) where: Base-Base interactions energy: -221.452 where: short stacking energy: -100.753 Base-Backbone interact. energy: -1.178 local terms energy: -129.238808 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -28.291 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -469.467308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.467308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.766202 (E_RNA) where: Base-Base interactions energy: -318.207 where: short stacking energy: -131.246 Base-Backbone interact. energy: -0.415 local terms energy: -151.143423 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -38.699 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: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -461.631836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.631836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.647226 (E_RNA) where: Base-Base interactions energy: -319.796 where: short stacking energy: -142.608 Base-Backbone interact. energy: -0.470 local terms energy: -141.380925 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -40.196 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -456.939457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.939457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.467104 (E_RNA) where: Base-Base interactions energy: -306.202 where: short stacking energy: -151.705 Base-Backbone interact. energy: -0.287 local terms energy: -150.978300 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -47.045 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -444.085140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.085140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.391072 (E_RNA) where: Base-Base interactions energy: -305.770 where: short stacking energy: -133.208 Base-Backbone interact. energy: -0.003 local terms energy: -139.618412 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -45.577 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -441.450220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.450220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.301238 (E_RNA) where: Base-Base interactions energy: -301.602 where: short stacking energy: -138.314 Base-Backbone interact. energy: -0.019 local terms energy: -140.679498 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -39.750 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -429.534894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.534894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.028550 (E_RNA) where: Base-Base interactions energy: -292.768 where: short stacking energy: -133.237 Base-Backbone interact. energy: -0.049 local terms energy: -139.211637 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -38.637 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: 7, replica: 8 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -383.589251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.589251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.325736 (E_RNA) where: Base-Base interactions energy: -267.018 where: short stacking energy: -124.260 Base-Backbone interact. energy: -0.565 local terms energy: -116.742813 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -15.590 flat angles C4'-P-C4' energy: -23.649 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -37.004 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -378.495326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.495326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.709752 (E_RNA) where: Base-Base interactions energy: -264.444 where: short stacking energy: -114.989 Base-Backbone interact. energy: -0.462 local terms energy: -113.804036 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -8.566 tors. eta vs tors. theta energy: -26.096 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -357.713277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.713277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.649318 (E_RNA) where: Base-Base interactions energy: -252.710 where: short stacking energy: -132.097 Base-Backbone interact. energy: -0.180 local terms energy: -105.759058 where: bonds (distance) C4'-P energy: -14.072 bonds (distance) P-C4' energy: -9.462 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -36.574 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: 10, replica: 6 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -337.588623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.588623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.972771 (E_RNA) where: Base-Base interactions energy: -227.462 where: short stacking energy: -102.642 Base-Backbone interact. energy: -0.403 local terms energy: -110.108210 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -31.787 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: 1 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -467.332314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.332314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.680733 (E_RNA) where: Base-Base interactions energy: -326.643 where: short stacking energy: -138.713 Base-Backbone interact. energy: -0.368 local terms energy: -140.670139 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -36.533 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: 2, replica: 7 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -455.997714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.997714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.117408 (E_RNA) where: Base-Base interactions energy: -307.765 where: short stacking energy: -143.985 Base-Backbone interact. energy: -0.303 local terms energy: -148.049372 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -43.001 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: 9 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -444.260954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.260954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.401119 (E_RNA) where: Base-Base interactions energy: -307.561 where: short stacking energy: -149.180 Base-Backbone interact. energy: 0.604 local terms energy: -137.443920 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -43.488 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: 2 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -439.435372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.435372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.810107 (E_RNA) where: Base-Base interactions energy: -298.219 where: short stacking energy: -141.362 Base-Backbone interact. energy: -0.005 local terms energy: -141.586808 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -45.661 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -436.772857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.772857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.689082 (E_RNA) where: Base-Base interactions energy: -292.051 where: short stacking energy: -139.488 Base-Backbone interact. energy: -0.147 local terms energy: -146.490514 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -46.101 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: 6, replica: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -424.477640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.477640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.972796 (E_RNA) where: Base-Base interactions energy: -293.956 where: short stacking energy: -140.976 Base-Backbone interact. energy: -0.082 local terms energy: -130.934872 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -44.125 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: 7, replica: 5 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -390.807915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.807915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.068540 (E_RNA) where: Base-Base interactions energy: -263.901 where: short stacking energy: -111.938 Base-Backbone interact. energy: -0.322 local terms energy: -126.845180 where: bonds (distance) C4'-P energy: -29.657 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -29.287 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -364.400990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.400990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.646156 (E_RNA) where: Base-Base interactions energy: -244.994 where: short stacking energy: -114.701 Base-Backbone interact. energy: -0.127 local terms energy: -119.524881 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -30.106 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: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -354.102816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.102816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.663771 (E_RNA) where: Base-Base interactions energy: -232.664 where: short stacking energy: -105.920 Base-Backbone interact. energy: -0.251 local terms energy: -121.748239 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -32.297 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -335.355536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.355536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.673376 (E_RNA) where: Base-Base interactions energy: -209.962 where: short stacking energy: -100.481 Base-Backbone interact. energy: -0.082 local terms energy: -125.629503 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -28.518 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: 1 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -466.903484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.903484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.946689 (E_RNA) where: Base-Base interactions energy: -329.283 where: short stacking energy: -137.164 Base-Backbone interact. energy: -0.187 local terms energy: -137.476924 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -36.590 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: 9 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -449.142312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.142312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.193788 (E_RNA) where: Base-Base interactions energy: -309.519 where: short stacking energy: -145.252 Base-Backbone interact. energy: -0.368 local terms energy: -139.306495 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -41.957 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -454.543293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.543293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.000837 (E_RNA) where: Base-Base interactions energy: -304.501 where: short stacking energy: -149.175 Base-Backbone interact. energy: 0.873 local terms energy: -151.373071 where: bonds (distance) C4'-P energy: -28.406 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -43.129 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: 4, replica: 10 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -425.407292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.407292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.986175 (E_RNA) where: Base-Base interactions energy: -283.460 where: short stacking energy: -130.086 Base-Backbone interact. energy: -0.705 local terms energy: -141.821397 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -37.255 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: 2 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -421.581359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.581359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.105601 (E_RNA) where: Base-Base interactions energy: -290.138 where: short stacking energy: -138.986 Base-Backbone interact. energy: 0.308 local terms energy: -132.275340 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -39.951 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: 5 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -424.464904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.464904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.541315 (E_RNA) where: Base-Base interactions energy: -299.598 where: short stacking energy: -124.572 Base-Backbone interact. energy: -0.150 local terms energy: -124.793968 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -38.999 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: 65 Temperature: 1.200000 Total energy: -393.472020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.472020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.365373 (E_RNA) where: Base-Base interactions energy: -271.172 where: short stacking energy: -120.992 Base-Backbone interact. energy: -0.002 local terms energy: -123.191769 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -36.668 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: 8, replica: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -373.623222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.623222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.900210 (E_RNA) where: Base-Base interactions energy: -243.456 where: short stacking energy: -110.821 Base-Backbone interact. energy: -0.140 local terms energy: -131.304420 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -35.728 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -361.376313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.376313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.335284 (E_RNA) where: Base-Base interactions energy: -246.875 where: short stacking energy: -101.132 Base-Backbone interact. energy: -0.769 local terms energy: -115.690651 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -28.286 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -350.931943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.931943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.482204 (E_RNA) where: Base-Base interactions energy: -242.432 where: short stacking energy: -115.558 Base-Backbone interact. energy: -0.038 local terms energy: -109.012241 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -19.534 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -35.862 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -469.821600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.821600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.322032 (E_RNA) where: Base-Base interactions energy: -319.596 where: short stacking energy: -152.526 Base-Backbone interact. energy: -0.049 local terms energy: -150.677210 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -45.790 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -469.433468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.433468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.857391 (E_RNA) where: Base-Base interactions energy: -326.389 where: short stacking energy: -143.262 Base-Backbone interact. energy: -1.124 local terms energy: -142.343788 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -37.155 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -440.436313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.436313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.516571 (E_RNA) where: Base-Base interactions energy: -295.351 where: short stacking energy: -135.969 Base-Backbone interact. energy: -0.316 local terms energy: -144.849415 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -43.238 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -459.729732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.729732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.031112 (E_RNA) where: Base-Base interactions energy: -310.350 where: short stacking energy: -161.809 Base-Backbone interact. energy: -0.006 local terms energy: -149.674700 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -44.091 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: 5 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -428.328409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.328409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.211902 (E_RNA) where: Base-Base interactions energy: -303.390 where: short stacking energy: -130.832 Base-Backbone interact. energy: -0.226 local terms energy: -125.595621 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -39.217 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -439.844444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.844444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.290051 (E_RNA) where: Base-Base interactions energy: -293.123 where: short stacking energy: -137.249 Base-Backbone interact. energy: -0.003 local terms energy: -147.164468 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -43.315 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -396.050620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.050620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.095568 (E_RNA) where: Base-Base interactions energy: -270.704 where: short stacking energy: -116.320 Base-Backbone interact. energy: -1.222 local terms energy: -126.169607 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -38.526 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -369.404535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.404535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.663987 (E_RNA) where: Base-Base interactions energy: -250.477 where: short stacking energy: -120.467 Base-Backbone interact. energy: -0.198 local terms energy: -118.988341 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -14.287 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -35.172 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -346.284814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.284814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.285793 (E_RNA) where: Base-Base interactions energy: -221.837 where: short stacking energy: -102.545 Base-Backbone interact. energy: 0.122 local terms energy: -125.571027 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -24.995 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -362.036489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.036489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.491647 (E_RNA) where: Base-Base interactions energy: -255.090 where: short stacking energy: -129.724 Base-Backbone interact. energy: -1.171 local terms energy: -106.230476 where: bonds (distance) C4'-P energy: -14.178 bonds (distance) P-C4' energy: -11.295 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -36.723 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: 9 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -470.907534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.907534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.286861 (E_RNA) where: Base-Base interactions energy: -316.614 where: short stacking energy: -158.406 Base-Backbone interact. energy: -0.222 local terms energy: -154.451331 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -46.582 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -453.778909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.778909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.912434 (E_RNA) where: Base-Base interactions energy: -318.036 where: short stacking energy: -134.495 Base-Backbone interact. energy: -0.475 local terms energy: -135.401646 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -36.842 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -444.106713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.106713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.891273 (E_RNA) where: Base-Base interactions energy: -301.657 where: short stacking energy: -124.373 Base-Backbone interact. energy: -0.197 local terms energy: -144.037676 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -40.372 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: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -437.956688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.956688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.296716 (E_RNA) where: Base-Base interactions energy: -294.623 where: short stacking energy: -136.992 Base-Backbone interact. energy: -0.255 local terms energy: -143.418249 where: bonds (distance) C4'-P energy: -29.624 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -44.558 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: 7 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -441.515587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.515587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.695035 (E_RNA) where: Base-Base interactions energy: -304.885 where: short stacking energy: -127.706 Base-Backbone interact. energy: -0.149 local terms energy: -136.661484 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -37.949 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: 2 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -443.802147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.802147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.143321 (E_RNA) where: Base-Base interactions energy: -295.563 where: short stacking energy: -136.159 Base-Backbone interact. energy: -0.375 local terms energy: -148.205072 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -45.289 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: 67 Temperature: 1.200000 Total energy: -376.122897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.122897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.274863 (E_RNA) where: Base-Base interactions energy: -259.511 where: short stacking energy: -129.708 Base-Backbone interact. energy: -0.014 local terms energy: -116.750118 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -39.254 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -346.644587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.644587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.901185 (E_RNA) where: Base-Base interactions energy: -220.370 where: short stacking energy: -97.369 Base-Backbone interact. energy: -0.627 local terms energy: -125.903528 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -32.571 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: 8 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -348.891707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.891707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.119924 (E_RNA) where: Base-Base interactions energy: -240.054 where: short stacking energy: -112.481 Base-Backbone interact. energy: -0.075 local terms energy: -108.990692 where: bonds (distance) C4'-P energy: -13.106 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -30.454 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -347.133033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.133033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.345511 (E_RNA) where: Base-Base interactions energy: -233.505 where: short stacking energy: -107.587 Base-Backbone interact. energy: 1.449 local terms energy: -115.289534 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -9.357 tors. eta vs tors. theta energy: -35.651 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -467.903407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.903407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.992283 (E_RNA) where: Base-Base interactions energy: -316.551 where: short stacking energy: -144.943 Base-Backbone interact. energy: -0.008 local terms energy: -151.433826 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -47.249 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -453.531761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.531761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.836093 (E_RNA) where: Base-Base interactions energy: -310.734 where: short stacking energy: -127.386 Base-Backbone interact. energy: -0.677 local terms energy: -142.425011 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -37.534 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: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -451.961922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.961922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.073764 (E_RNA) where: Base-Base interactions energy: -301.607 where: short stacking energy: -138.698 Base-Backbone interact. energy: -0.268 local terms energy: -150.198843 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -44.161 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: 10 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -449.720472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.720472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.926564 (E_RNA) where: Base-Base interactions energy: -308.031 where: short stacking energy: -132.724 Base-Backbone interact. energy: -0.786 local terms energy: -141.109877 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -37.728 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -451.045893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.045893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.261780 (E_RNA) where: Base-Base interactions energy: -314.298 where: short stacking energy: -135.444 Base-Backbone interact. energy: -0.317 local terms energy: -136.646666 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -41.487 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -412.568870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.568870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.901525 (E_RNA) where: Base-Base interactions energy: -278.562 where: short stacking energy: -121.441 Base-Backbone interact. energy: -0.430 local terms energy: -133.909560 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -41.134 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -397.213142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.213142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.486617 (E_RNA) where: Base-Base interactions energy: -286.535 where: short stacking energy: -133.074 Base-Backbone interact. energy: -0.293 local terms energy: -110.658627 where: bonds (distance) C4'-P energy: -10.652 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -38.300 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -370.090269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.090269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.237758 (E_RNA) where: Base-Base interactions energy: -250.350 where: short stacking energy: -109.341 Base-Backbone interact. energy: -0.578 local terms energy: -120.310079 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -21.084 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -36.412 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: 9, replica: 6 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -346.493739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.493739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.628700 (E_RNA) where: Base-Base interactions energy: -228.483 where: short stacking energy: -103.156 Base-Backbone interact. energy: -0.295 local terms energy: -117.850628 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -33.551 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -368.180635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.180635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.680996 (E_RNA) where: Base-Base interactions energy: -251.033 where: short stacking energy: -114.159 Base-Backbone interact. energy: -0.445 local terms energy: -117.203313 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -28.573 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: 1, replica: 9 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -476.767628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.767628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.865210 (E_RNA) where: Base-Base interactions energy: -316.567 where: short stacking energy: -151.366 Base-Backbone interact. energy: -0.225 local terms energy: -160.073664 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -32.770 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -46.752 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -455.223240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.223240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.906925 (E_RNA) where: Base-Base interactions energy: -320.465 where: short stacking energy: -138.489 Base-Backbone interact. energy: 0.346 local terms energy: -136.787343 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -41.626 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: 3, replica: 1 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -457.670572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.670572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.761186 (E_RNA) where: Base-Base interactions energy: -312.191 where: short stacking energy: -131.969 Base-Backbone interact. energy: -0.072 local terms energy: -145.497659 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -39.537 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -469.437044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.437044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.699146 (E_RNA) where: Base-Base interactions energy: -326.192 where: short stacking energy: -140.968 Base-Backbone interact. energy: 0.682 local terms energy: -144.188806 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -41.259 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -452.119679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.119679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.284644 (E_RNA) where: Base-Base interactions energy: -310.076 where: short stacking energy: -133.732 Base-Backbone interact. energy: -0.575 local terms energy: -141.632971 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -40.367 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -419.502297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.502297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.166625 (E_RNA) where: Base-Base interactions energy: -288.208 where: short stacking energy: -144.260 Base-Backbone interact. energy: -0.486 local terms energy: -131.471980 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -45.464 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -390.969571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.969571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.213976 (E_RNA) where: Base-Base interactions energy: -260.875 where: short stacking energy: -108.373 Base-Backbone interact. energy: -0.415 local terms energy: -129.923669 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -37.445 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: 6 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -368.020422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.020422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.354284 (E_RNA) where: Base-Base interactions energy: -244.654 where: short stacking energy: -113.400 Base-Backbone interact. energy: -0.027 local terms energy: -124.672481 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -31.636 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -356.147187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.147187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.082845 (E_RNA) where: Base-Base interactions energy: -237.480 where: short stacking energy: -106.125 Base-Backbone interact. energy: -0.117 local terms energy: -120.485880 where: bonds (distance) C4'-P energy: -31.673 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -18.951 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: -31.646 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -345.052156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.052156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.292380 (E_RNA) where: Base-Base interactions energy: -229.960 where: short stacking energy: -109.032 Base-Backbone interact. energy: -0.053 local terms energy: -115.279559 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -33.138 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: 9 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -465.634137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.634137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.225014 (E_RNA) where: Base-Base interactions energy: -318.044 where: short stacking energy: -141.859 Base-Backbone interact. energy: -0.123 local terms energy: -149.058102 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -44.801 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: 2, replica: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -468.317717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.317717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.346727 (E_RNA) where: Base-Base interactions energy: -306.695 where: short stacking energy: -152.757 Base-Backbone interact. energy: -0.002 local terms energy: -161.650409 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -47.149 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -464.053266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.053266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.162555 (E_RNA) where: Base-Base interactions energy: -323.664 where: short stacking energy: -138.354 Base-Backbone interact. energy: -0.795 local terms energy: -139.704085 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -36.076 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: 1 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -441.873260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.873260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.935508 (E_RNA) where: Base-Base interactions energy: -297.602 where: short stacking energy: -128.042 Base-Backbone interact. energy: -0.245 local terms energy: -144.088542 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -33.041 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -454.218716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.218716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.465012 (E_RNA) where: Base-Base interactions energy: -307.672 where: short stacking energy: -130.465 Base-Backbone interact. energy: -0.315 local terms energy: -146.477957 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -42.536 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -418.597090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.597090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.969118 (E_RNA) where: Base-Base interactions energy: -278.953 where: short stacking energy: -128.458 Base-Backbone interact. energy: -0.028 local terms energy: -139.988252 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -40.849 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -383.855508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.855508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.335629 (E_RNA) where: Base-Base interactions energy: -260.694 where: short stacking energy: -120.487 Base-Backbone interact. energy: 0.139 local terms energy: -123.780186 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -32.453 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: 6 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -364.192371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.192371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.812453 (E_RNA) where: Base-Base interactions energy: -250.770 where: short stacking energy: -119.878 Base-Backbone interact. energy: -0.487 local terms energy: -113.555846 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -28.816 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: 9, replica: 3 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -369.975670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.975670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.087388 (E_RNA) where: Base-Base interactions energy: -249.873 where: short stacking energy: -108.825 Base-Backbone interact. energy: 0.223 local terms energy: -120.437408 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -30.754 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -362.038240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.038240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.664707 (E_RNA) where: Base-Base interactions energy: -248.112 where: short stacking energy: -114.727 Base-Backbone interact. energy: -0.023 local terms energy: -114.529387 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -15.907 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -34.960 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: 1, replica: 9 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -474.585365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.585365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.068952 (E_RNA) where: Base-Base interactions energy: -327.637 where: short stacking energy: -151.701 Base-Backbone interact. energy: 0.305 local terms energy: -148.737646 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -46.202 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -477.745917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.745917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.777948 (E_RNA) where: Base-Base interactions energy: -326.714 where: short stacking energy: -140.496 Base-Backbone interact. energy: -0.339 local terms energy: -150.725282 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -40.294 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -449.812942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.812942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.140953 (E_RNA) where: Base-Base interactions energy: -305.157 where: short stacking energy: -141.609 Base-Backbone interact. energy: -0.003 local terms energy: -144.981111 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -46.201 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -454.194837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.194837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.344017 (E_RNA) where: Base-Base interactions energy: -318.892 where: short stacking energy: -134.403 Base-Backbone interact. energy: -0.801 local terms energy: -134.650612 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -34.769 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -440.452634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.452634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.830966 (E_RNA) where: Base-Base interactions energy: -295.152 where: short stacking energy: -137.385 Base-Backbone interact. energy: -0.133 local terms energy: -145.546065 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -46.414 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: 6, replica: 4 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -429.521101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.521101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.709373 (E_RNA) where: Base-Base interactions energy: -304.832 where: short stacking energy: -135.805 Base-Backbone interact. energy: -0.296 local terms energy: -124.581903 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -39.774 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: 2 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -403.810603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.810603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.489579 (E_RNA) where: Base-Base interactions energy: -272.888 where: short stacking energy: -121.535 Base-Backbone interact. energy: -0.167 local terms energy: -131.435279 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -42.381 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -375.913810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.913810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.677067 (E_RNA) where: Base-Base interactions energy: -242.956 where: short stacking energy: -117.508 Base-Backbone interact. energy: -0.026 local terms energy: -133.695401 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -39.268 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: 9, replica: 6 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -372.993915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.993915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.222476 (E_RNA) where: Base-Base interactions energy: -255.762 where: short stacking energy: -122.570 Base-Backbone interact. energy: -0.168 local terms energy: -117.292208 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -30.210 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -354.325854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.325854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.816801 (E_RNA) where: Base-Base interactions energy: -253.335 where: short stacking energy: -109.974 Base-Backbone interact. energy: -0.326 local terms energy: -102.155189 where: bonds (distance) C4'-P energy: -9.978 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -33.231 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -477.014812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.014812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.277425 (E_RNA) where: Base-Base interactions energy: -323.227 where: short stacking energy: -140.243 Base-Backbone interact. energy: -0.474 local terms energy: -153.576113 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -41.072 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: 9 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -469.094683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.094683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.196313 (E_RNA) where: Base-Base interactions energy: -321.034 where: short stacking energy: -147.582 Base-Backbone interact. energy: -0.004 local terms energy: -150.158145 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -47.735 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -455.446110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.446110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.535076 (E_RNA) where: Base-Base interactions energy: -316.134 where: short stacking energy: -141.479 Base-Backbone interact. energy: -0.239 local terms energy: -139.162929 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -39.062 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -456.905020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.905020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.016253 (E_RNA) where: Base-Base interactions energy: -307.345 where: short stacking energy: -155.695 Base-Backbone interact. energy: -0.043 local terms energy: -149.628620 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -45.549 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -442.310714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.310714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.119201 (E_RNA) where: Base-Base interactions energy: -300.173 where: short stacking energy: -134.239 Base-Backbone interact. energy: -0.070 local terms energy: -143.875824 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -44.016 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: 6, replica: 10 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -429.740457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.740457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.057860 (E_RNA) where: Base-Base interactions energy: -298.712 where: short stacking energy: -135.949 Base-Backbone interact. energy: -0.014 local terms energy: -131.331967 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -41.799 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -385.589269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.589269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.877844 (E_RNA) where: Base-Base interactions energy: -263.961 where: short stacking energy: -117.946 Base-Backbone interact. energy: -0.574 local terms energy: -121.342758 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -30.782 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -366.249835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.249835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.111135 (E_RNA) where: Base-Base interactions energy: -241.012 where: short stacking energy: -111.647 Base-Backbone interact. energy: -0.824 local terms energy: -126.275920 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -34.474 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -364.479471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.479471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.118051 (E_RNA) where: Base-Base interactions energy: -242.576 where: short stacking energy: -113.714 Base-Backbone interact. energy: -0.429 local terms energy: -122.113026 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -29.688 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: 10, replica: 6 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -341.144685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.144685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.333442 (E_RNA) where: Base-Base interactions energy: -222.023 where: short stacking energy: -99.991 Base-Backbone interact. energy: -0.004 local terms energy: -119.306883 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -30.543 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -487.968121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.968121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.044077 (E_RNA) where: Base-Base interactions energy: -334.351 where: short stacking energy: -150.193 Base-Backbone interact. energy: -0.445 local terms energy: -153.247614 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -41.968 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -451.306284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.306284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.382414 (E_RNA) where: Base-Base interactions energy: -317.108 where: short stacking energy: -131.696 Base-Backbone interact. energy: -1.161 local terms energy: -133.113066 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -36.130 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: 9 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -461.965794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.965794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.186418 (E_RNA) where: Base-Base interactions energy: -316.496 where: short stacking energy: -145.960 Base-Backbone interact. energy: -0.527 local terms energy: -145.164304 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -47.082 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -438.035748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.035748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.211541 (E_RNA) where: Base-Base interactions energy: -292.819 where: short stacking energy: -140.458 Base-Backbone interact. energy: 2.033 local terms energy: -149.425166 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -43.865 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -447.508537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.508537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.710111 (E_RNA) where: Base-Base interactions energy: -298.518 where: short stacking energy: -148.186 Base-Backbone interact. energy: -0.001 local terms energy: -149.191282 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -42.071 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -401.784530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.784530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.864407 (E_RNA) where: Base-Base interactions energy: -259.329 where: short stacking energy: -123.066 Base-Backbone interact. energy: -0.683 local terms energy: -141.852132 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -38.288 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -390.746876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.746876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.495663 (E_RNA) where: Base-Base interactions energy: -261.363 where: short stacking energy: -121.759 Base-Backbone interact. energy: 1.466 local terms energy: -132.598706 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -33.705 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -402.248266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.248266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.694643 (E_RNA) where: Base-Base interactions energy: -264.195 where: short stacking energy: -122.344 Base-Backbone interact. energy: -0.397 local terms energy: -138.103456 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -35.226 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -369.504150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.504150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.322731 (E_RNA) where: Base-Base interactions energy: -245.689 where: short stacking energy: -108.530 Base-Backbone interact. energy: -0.241 local terms energy: -125.393427 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -22.903 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -36.480 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -348.501619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.501619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.861975 (E_RNA) where: Base-Base interactions energy: -246.339 where: short stacking energy: -112.821 Base-Backbone interact. energy: -0.077 local terms energy: -103.446047 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -20.333 flat angles P-C4'-P energy: -5.786 tors. eta vs tors. theta energy: -34.210 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: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -481.223709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.223709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.324470 (E_RNA) where: Base-Base interactions energy: -330.779 where: short stacking energy: -146.094 Base-Backbone interact. energy: -0.017 local terms energy: -150.528566 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -41.141 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: 74 Temperature: 0.950000 Total energy: -456.386372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.386372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.496017 (E_RNA) where: Base-Base interactions energy: -312.990 where: short stacking energy: -137.616 Base-Backbone interact. energy: -0.289 local terms energy: -143.217721 where: bonds (distance) C4'-P energy: -29.975 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -36.588 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: 4 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -451.918609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.918609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.060012 (E_RNA) where: Base-Base interactions energy: -325.618 where: short stacking energy: -146.884 Base-Backbone interact. energy: -0.049 local terms energy: -128.393603 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -44.815 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -451.472198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.472198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.997994 (E_RNA) where: Base-Base interactions energy: -309.442 where: short stacking energy: -141.335 Base-Backbone interact. energy: -0.098 local terms energy: -143.458450 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -44.603 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -445.494898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.494898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.652221 (E_RNA) where: Base-Base interactions energy: -297.828 where: short stacking energy: -143.708 Base-Backbone interact. energy: -0.322 local terms energy: -147.502491 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -44.053 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: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -438.697565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.697565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.171190 (E_RNA) where: Base-Base interactions energy: -299.957 where: short stacking energy: -123.340 Base-Backbone interact. energy: -0.166 local terms energy: -140.048828 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -36.881 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: 7, replica: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -375.490397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.490397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.931207 (E_RNA) where: Base-Base interactions energy: -246.014 where: short stacking energy: -120.382 Base-Backbone interact. energy: -0.273 local terms energy: -129.645012 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -32.090 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -372.846735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.846735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.880928 (E_RNA) where: Base-Base interactions energy: -242.629 where: short stacking energy: -116.161 Base-Backbone interact. energy: -0.469 local terms energy: -130.782790 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -32.495 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: 9, replica: 2 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -378.046724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.046724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.526835 (E_RNA) where: Base-Base interactions energy: -263.905 where: short stacking energy: -112.932 Base-Backbone interact. energy: -0.062 local terms energy: -114.559533 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -12.228 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -34.425 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -349.615121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.615121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.478236 (E_RNA) where: Base-Base interactions energy: -230.335 where: short stacking energy: -106.366 Base-Backbone interact. energy: -0.110 local terms energy: -120.032736 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -33.080 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -476.845620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.845620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.942403 (E_RNA) where: Base-Base interactions energy: -324.903 where: short stacking energy: -142.280 Base-Backbone interact. energy: -0.329 local terms energy: -151.710306 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -39.671 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: 4 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -460.971459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.971459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.112392 (E_RNA) where: Base-Base interactions energy: -308.661 where: short stacking energy: -146.467 Base-Backbone interact. energy: -0.520 local terms energy: -151.930656 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -46.902 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: 1 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -447.032339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.032339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.054056 (E_RNA) where: Base-Base interactions energy: -314.242 where: short stacking energy: -135.005 Base-Backbone interact. energy: -0.207 local terms energy: -132.604836 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -34.540 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -450.946210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.946210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.019070 (E_RNA) where: Base-Base interactions energy: -306.833 where: short stacking energy: -148.368 Base-Backbone interact. energy: 0.007 local terms energy: -144.192778 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -46.959 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -430.257258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.257258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.828102 (E_RNA) where: Base-Base interactions energy: -291.788 where: short stacking energy: -128.196 Base-Backbone interact. energy: -0.152 local terms energy: -138.887225 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -35.327 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: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -439.053054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.053054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.615836 (E_RNA) where: Base-Base interactions energy: -307.871 where: short stacking energy: -128.391 Base-Backbone interact. energy: -0.048 local terms energy: -131.697126 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -39.437 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -375.701394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.701394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.817122 (E_RNA) where: Base-Base interactions energy: -248.007 where: short stacking energy: -104.620 Base-Backbone interact. energy: -0.188 local terms energy: -129.621809 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -33.811 Dist. restrs. and SS energy: 2.116 (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: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -375.084427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.084427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.852395 (E_RNA) where: Base-Base interactions energy: -244.628 where: short stacking energy: -124.605 Base-Backbone interact. energy: -0.226 local terms energy: -132.998420 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -39.957 Dist. restrs. and SS energy: 2.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -347.114628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.114628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.500542 (E_RNA) where: Base-Base interactions energy: -227.847 where: short stacking energy: -109.495 Base-Backbone interact. energy: -0.167 local terms energy: -119.486407 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -32.966 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: 6 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -345.031361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.031361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.330654 (E_RNA) where: Base-Base interactions energy: -223.901 where: short stacking energy: -109.011 Base-Backbone interact. energy: 1.818 local terms energy: -123.246986 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -31.649 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -475.663704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.663704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.771603 (E_RNA) where: Base-Base interactions energy: -327.622 where: short stacking energy: -145.472 Base-Backbone interact. energy: -0.095 local terms energy: -148.055256 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -40.054 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: 4 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -460.293842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.293842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.674079 (E_RNA) where: Base-Base interactions energy: -307.531 where: short stacking energy: -147.410 Base-Backbone interact. energy: -0.471 local terms energy: -154.672589 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -46.456 Dist. restrs. and SS energy: 2.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -451.933066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.933066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.998324 (E_RNA) where: Base-Base interactions energy: -310.885 where: short stacking energy: -138.695 Base-Backbone interact. energy: 0.060 local terms energy: -141.173016 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -38.919 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -440.046286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.046286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.108773 (E_RNA) where: Base-Base interactions energy: -300.901 where: short stacking energy: -140.248 Base-Backbone interact. energy: -1.642 local terms energy: -139.566122 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -41.682 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -438.731713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.731713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.008646 (E_RNA) where: Base-Base interactions energy: -299.785 where: short stacking energy: -129.220 Base-Backbone interact. energy: -0.819 local terms energy: -138.404621 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -36.464 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -424.632593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.632593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.235758 (E_RNA) where: Base-Base interactions energy: -295.905 where: short stacking energy: -126.324 Base-Backbone interact. energy: -0.729 local terms energy: -129.601370 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -38.583 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -379.746644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.746644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.770716 (E_RNA) where: Base-Base interactions energy: -257.384 where: short stacking energy: -117.899 Base-Backbone interact. energy: -0.688 local terms energy: -121.699040 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -30.018 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -381.254692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.254692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.489730 (E_RNA) where: Base-Base interactions energy: -255.317 where: short stacking energy: -117.030 Base-Backbone interact. energy: -0.424 local terms energy: -126.749139 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -35.047 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: 9, replica: 8 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -377.122704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.122704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.007127 (E_RNA) where: Base-Base interactions energy: -243.992 where: short stacking energy: -111.090 Base-Backbone interact. energy: -0.330 local terms energy: -135.685263 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -28.437 Dist. restrs. and SS energy: 2.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -353.965788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.965788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.243954 (E_RNA) where: Base-Base interactions energy: -239.154 where: short stacking energy: -103.612 Base-Backbone interact. energy: -0.170 local terms energy: -114.920117 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -31.359 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -475.126904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.126904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.433744 (E_RNA) where: Base-Base interactions energy: -318.834 where: short stacking energy: -130.283 Base-Backbone interact. energy: -0.330 local terms energy: -156.269373 where: bonds (distance) C4'-P energy: -32.616 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -40.696 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -470.373111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.373111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.490051 (E_RNA) where: Base-Base interactions energy: -322.391 where: short stacking energy: -144.001 Base-Backbone interact. energy: -0.763 local terms energy: -147.336317 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -45.857 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -456.326971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.326971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.101131 (E_RNA) where: Base-Base interactions energy: -322.208 where: short stacking energy: -144.230 Base-Backbone interact. energy: -0.010 local terms energy: -135.883586 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -45.179 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: 4, replica: 3 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -453.812253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.812253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.051608 (E_RNA) where: Base-Base interactions energy: -312.188 where: short stacking energy: -139.160 Base-Backbone interact. energy: -0.061 local terms energy: -141.802940 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -40.587 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: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -435.220485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.220485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.426212 (E_RNA) where: Base-Base interactions energy: -289.517 where: short stacking energy: -132.924 Base-Backbone interact. energy: -0.296 local terms energy: -146.612884 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -43.490 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -417.175058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.175058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.726253 (E_RNA) where: Base-Base interactions energy: -292.056 where: short stacking energy: -125.743 Base-Backbone interact. energy: 0.354 local terms energy: -128.023482 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -33.995 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: 7, replica: 2 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -386.502512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.502512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.997379 (E_RNA) where: Base-Base interactions energy: -274.186 where: short stacking energy: -123.530 Base-Backbone interact. energy: -0.751 local terms energy: -112.060446 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -32.910 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -374.474108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.474108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.743084 (E_RNA) where: Base-Base interactions energy: -245.346 where: short stacking energy: -116.562 Base-Backbone interact. energy: -0.328 local terms energy: -129.069082 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -38.214 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -357.951491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.951491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.958332 (E_RNA) where: Base-Base interactions energy: -246.673 where: short stacking energy: -113.619 Base-Backbone interact. energy: -0.048 local terms energy: -114.237185 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -12.918 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -35.150 Dist. restrs. and SS energy: 3.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -343.016601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.016601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.328850 (E_RNA) where: Base-Base interactions energy: -236.887 where: short stacking energy: -110.097 Base-Backbone interact. energy: -0.090 local terms energy: -106.352214 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -28.348 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -472.915483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.915483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.300094 (E_RNA) where: Base-Base interactions energy: -330.588 where: short stacking energy: -143.216 Base-Backbone interact. energy: -0.835 local terms energy: -141.877414 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -40.236 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -473.919930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.919930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.984231 (E_RNA) where: Base-Base interactions energy: -325.323 where: short stacking energy: -149.321 Base-Backbone interact. energy: -0.373 local terms energy: -148.287783 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -43.496 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -450.633701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.633701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.690334 (E_RNA) where: Base-Base interactions energy: -311.566 where: short stacking energy: -129.388 Base-Backbone interact. energy: -0.494 local terms energy: -138.629880 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -38.912 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -449.131200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.131200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.823941 (E_RNA) where: Base-Base interactions energy: -299.656 where: short stacking energy: -132.203 Base-Backbone interact. energy: -0.072 local terms energy: -151.096430 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -41.972 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: 5, replica: 9 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -432.500252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.500252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.675317 (E_RNA) where: Base-Base interactions energy: -295.237 where: short stacking energy: -121.767 Base-Backbone interact. energy: -0.591 local terms energy: -136.847352 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -35.007 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -423.213924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.213924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.257200 (E_RNA) where: Base-Base interactions energy: -286.753 where: short stacking energy: -134.256 Base-Backbone interact. energy: -0.622 local terms energy: -135.882745 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -42.681 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -377.562081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.562081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.495716 (E_RNA) where: Base-Base interactions energy: -259.745 where: short stacking energy: -111.536 Base-Backbone interact. energy: -0.227 local terms energy: -119.524002 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -31.786 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -387.172481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.172481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.354237 (E_RNA) where: Base-Base interactions energy: -263.046 where: short stacking energy: -110.848 Base-Backbone interact. energy: -1.175 local terms energy: -125.133299 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -36.328 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -395.722926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.722926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.037308 (E_RNA) where: Base-Base interactions energy: -271.965 where: short stacking energy: -113.585 Base-Backbone interact. energy: -2.347 local terms energy: -121.725209 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -31.802 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: 6 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -349.784682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.784682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.342712 (E_RNA) where: Base-Base interactions energy: -231.511 where: short stacking energy: -103.540 Base-Backbone interact. energy: 0.789 local terms energy: -119.621170 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -31.979 flat angles C4'-P-C4' energy: -19.932 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -29.045 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: 1, replica: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -485.243418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.243418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.353227 (E_RNA) where: Base-Base interactions energy: -333.099 where: short stacking energy: -146.759 Base-Backbone interact. energy: -1.023 local terms energy: -151.231258 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -42.885 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: 79 Temperature: 0.950000 Total energy: -454.786385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.786385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.829738 (E_RNA) where: Base-Base interactions energy: -318.321 where: short stacking energy: -136.179 Base-Backbone interact. energy: -0.579 local terms energy: -135.929877 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -35.262 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: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -463.527227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.527227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.665432 (E_RNA) where: Base-Base interactions energy: -328.109 where: short stacking energy: -150.627 Base-Backbone interact. energy: -0.026 local terms energy: -135.530956 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -46.541 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: 79 Temperature: 1.050000 Total energy: -441.170390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.170390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.228195 (E_RNA) where: Base-Base interactions energy: -300.344 where: short stacking energy: -127.751 Base-Backbone interact. energy: -0.479 local terms energy: -140.404778 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -37.537 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -442.015908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.015908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.368139 (E_RNA) where: Base-Base interactions energy: -310.756 where: short stacking energy: -136.102 Base-Backbone interact. energy: -0.015 local terms energy: -132.597124 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -39.481 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -395.416397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.416397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.074042 (E_RNA) where: Base-Base interactions energy: -268.601 where: short stacking energy: -125.578 Base-Backbone interact. energy: -0.415 local terms energy: -128.057693 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -37.863 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -407.286476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.286476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.856259 (E_RNA) where: Base-Base interactions energy: -276.204 where: short stacking energy: -131.154 Base-Backbone interact. energy: -0.270 local terms energy: -131.381755 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -40.776 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: 8, replica: 8 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -391.540501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.540501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.008082 (E_RNA) where: Base-Base interactions energy: -260.454 where: short stacking energy: -123.018 Base-Backbone interact. energy: -0.374 local terms energy: -132.180979 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -37.922 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: 9, replica: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -379.929097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.929097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.502291 (E_RNA) where: Base-Base interactions energy: -257.450 where: short stacking energy: -119.529 Base-Backbone interact. energy: -0.420 local terms energy: -122.631432 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -32.145 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: 10, replica: 6 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -315.478994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.478994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.986362 (E_RNA) where: Base-Base interactions energy: -207.879 where: short stacking energy: -88.760 Base-Backbone interact. energy: -0.868 local terms energy: -107.239044 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -19.847 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -484.373428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.373428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.603175 (E_RNA) where: Base-Base interactions energy: -335.459 where: short stacking energy: -147.131 Base-Backbone interact. energy: 0.251 local terms energy: -149.395088 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -42.950 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -454.821369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.821369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.209338 (E_RNA) where: Base-Base interactions energy: -308.419 where: short stacking energy: -135.120 Base-Backbone interact. energy: -0.058 local terms energy: -146.732004 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -39.597 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: 3, replica: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -464.491413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.491413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.519864 (E_RNA) where: Base-Base interactions energy: -318.937 where: short stacking energy: -143.167 Base-Backbone interact. energy: -0.295 local terms energy: -145.288253 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -41.714 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -443.282621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.282621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.622607 (E_RNA) where: Base-Base interactions energy: -300.856 where: short stacking energy: -128.031 Base-Backbone interact. energy: 1.401 local terms energy: -144.167189 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -37.587 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: 2 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -415.514701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.514701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.359659 (E_RNA) where: Base-Base interactions energy: -282.002 where: short stacking energy: -116.250 Base-Backbone interact. energy: -0.540 local terms energy: -134.818221 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -34.781 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -420.097328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.097328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.434499 (E_RNA) where: Base-Base interactions energy: -292.219 where: short stacking energy: -135.502 Base-Backbone interact. energy: -0.739 local terms energy: -129.477312 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -40.817 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: 7, replica: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -406.836124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.836124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.035097 (E_RNA) where: Base-Base interactions energy: -270.342 where: short stacking energy: -124.384 Base-Backbone interact. energy: -0.345 local terms energy: -136.347837 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -43.946 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -365.894696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.894696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.267245 (E_RNA) where: Base-Base interactions energy: -243.238 where: short stacking energy: -103.383 Base-Backbone interact. energy: 5.444 local terms energy: -128.472971 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -30.598 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -349.702943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.702943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.169088 (E_RNA) where: Base-Base interactions energy: -229.208 where: short stacking energy: -98.872 Base-Backbone interact. energy: -0.078 local terms energy: -120.882921 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -28.719 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: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -353.493999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.493999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.899116 (E_RNA) where: Base-Base interactions energy: -242.467 where: short stacking energy: -111.209 Base-Backbone interact. energy: -2.286 local terms energy: -109.146257 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -13.022 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -9.879 tors. eta vs tors. theta energy: -31.805 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -469.030308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.030308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.167438 (E_RNA) where: Base-Base interactions energy: -329.528 where: short stacking energy: -138.582 Base-Backbone interact. energy: -0.350 local terms energy: -139.288876 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -39.724 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -462.609460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.609460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.724239 (E_RNA) where: Base-Base interactions energy: -325.319 where: short stacking energy: -134.854 Base-Backbone interact. energy: 0.262 local terms energy: -137.667408 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -32.882 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -445.988184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.988184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.531725 (E_RNA) where: Base-Base interactions energy: -310.388 where: short stacking energy: -136.323 Base-Backbone interact. energy: -1.170 local terms energy: -135.974029 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -36.675 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: 9 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -441.681158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.681158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.900987 (E_RNA) where: Base-Base interactions energy: -304.216 where: short stacking energy: -135.889 Base-Backbone interact. energy: -0.501 local terms energy: -137.183804 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -37.395 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: 5, replica: 2 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -395.347802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.347802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.223380 (E_RNA) where: Base-Base interactions energy: -275.999 where: short stacking energy: -122.494 Base-Backbone interact. energy: -0.086 local terms energy: -121.138904 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -13.921 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -40.913 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: 6, replica: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -418.760347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.760347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.940638 (E_RNA) where: Base-Base interactions energy: -281.083 where: short stacking energy: -134.987 Base-Backbone interact. energy: -0.467 local terms energy: -137.390484 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -38.742 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: 7, replica: 4 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -419.300721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.300721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.826853 (E_RNA) where: Base-Base interactions energy: -282.257 where: short stacking energy: -132.194 Base-Backbone interact. energy: -0.089 local terms energy: -137.480514 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -17.356 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -42.702 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: 8, replica: 1 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -374.334133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.334133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.857868 (E_RNA) where: Base-Base interactions energy: -244.033 where: short stacking energy: -119.183 Base-Backbone interact. energy: -1.466 local terms energy: -129.358268 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -32.540 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: 9, replica: 6 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -357.659535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.659535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.553596 (E_RNA) where: Base-Base interactions energy: -242.286 where: short stacking energy: -111.019 Base-Backbone interact. energy: -0.422 local terms energy: -116.845185 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -28.798 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: 10, replica: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -339.688883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.688883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.882281 (E_RNA) where: Base-Base interactions energy: -232.111 where: short stacking energy: -110.510 Base-Backbone interact. energy: -0.026 local terms energy: -107.745178 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -28.425 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: 3 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -468.465052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.465052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.597910 (E_RNA) where: Base-Base interactions energy: -323.901 where: short stacking energy: -136.869 Base-Backbone interact. energy: -0.687 local terms energy: -144.010037 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -37.955 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -472.677306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.677306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.685130 (E_RNA) where: Base-Base interactions energy: -327.426 where: short stacking energy: -139.360 Base-Backbone interact. energy: -0.151 local terms energy: -145.107576 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -39.703 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: 82 Temperature: 1.000000 Total energy: -454.423127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.423127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.537147 (E_RNA) where: Base-Base interactions energy: -307.591 where: short stacking energy: -134.583 Base-Backbone interact. energy: -1.109 local terms energy: -145.837449 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -39.349 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -452.383868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.383868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.490895 (E_RNA) where: Base-Base interactions energy: -309.187 where: short stacking energy: -128.487 Base-Backbone interact. energy: -0.301 local terms energy: -145.002993 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -38.932 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -439.760337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.760337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.352353 (E_RNA) where: Base-Base interactions energy: -299.521 where: short stacking energy: -137.273 Base-Backbone interact. energy: -0.453 local terms energy: -140.378538 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -44.676 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -394.043902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.043902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.631675 (E_RNA) where: Base-Base interactions energy: -267.538 where: short stacking energy: -112.473 Base-Backbone interact. energy: -0.654 local terms energy: -127.439679 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -34.263 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: 4 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -413.872559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.872559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.310542 (E_RNA) where: Base-Base interactions energy: -282.246 where: short stacking energy: -127.205 Base-Backbone interact. energy: 1.635 local terms energy: -133.700076 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -42.164 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -381.177272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.177272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.864213 (E_RNA) where: Base-Base interactions energy: -269.916 where: short stacking energy: -109.176 Base-Backbone interact. energy: -0.571 local terms energy: -111.377641 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -24.399 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -366.501632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.501632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.820993 (E_RNA) where: Base-Base interactions energy: -257.326 where: short stacking energy: -106.200 Base-Backbone interact. energy: -0.691 local terms energy: -108.804145 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -17.641 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -28.043 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: 6 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -355.337876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.337876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.811878 (E_RNA) where: Base-Base interactions energy: -243.670 where: short stacking energy: -101.922 Base-Backbone interact. energy: -1.137 local terms energy: -111.004800 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -26.983 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: 1, replica: 3 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -479.647464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.647464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.659060 (E_RNA) where: Base-Base interactions energy: -330.296 where: short stacking energy: -144.337 Base-Backbone interact. energy: -0.086 local terms energy: -150.277599 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -39.246 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: 2, replica: 9 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -455.393954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.393954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.981986 (E_RNA) where: Base-Base interactions energy: -309.660 where: short stacking energy: -142.426 Base-Backbone interact. energy: 0.796 local terms energy: -147.117996 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -40.932 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -458.138265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.138265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.211256 (E_RNA) where: Base-Base interactions energy: -315.424 where: short stacking energy: -135.997 Base-Backbone interact. energy: -0.122 local terms energy: -142.665236 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -39.413 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -446.410833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.410833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.951255 (E_RNA) where: Base-Base interactions energy: -299.223 where: short stacking energy: -141.581 Base-Backbone interact. energy: -0.294 local terms energy: -147.433738 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -43.186 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: 5, replica: 8 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -448.578501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.578501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.704621 (E_RNA) where: Base-Base interactions energy: -301.847 where: short stacking energy: -143.748 Base-Backbone interact. energy: -0.296 local terms energy: -147.561447 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -44.854 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -423.460285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.460285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.622049 (E_RNA) where: Base-Base interactions energy: -290.475 where: short stacking energy: -118.635 Base-Backbone interact. energy: -0.327 local terms energy: -132.819982 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -19.024 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -43.144 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: 2 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -403.306220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.306220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.724080 (E_RNA) where: Base-Base interactions energy: -273.919 where: short stacking energy: -109.824 Base-Backbone interact. energy: -0.850 local terms energy: -128.955647 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -33.437 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: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -372.810458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.810458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.935023 (E_RNA) where: Base-Base interactions energy: -250.228 where: short stacking energy: -118.664 Base-Backbone interact. energy: -0.004 local terms energy: -122.703344 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -33.845 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -356.138274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.138274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.333252 (E_RNA) where: Base-Base interactions energy: -234.199 where: short stacking energy: -113.032 Base-Backbone interact. energy: -0.351 local terms energy: -124.783859 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -34.293 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -365.382518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.382518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.588088 (E_RNA) where: Base-Base interactions energy: -250.344 where: short stacking energy: -109.358 Base-Backbone interact. energy: 3.208 local terms energy: -118.452011 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -36.981 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -471.186402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.186402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.071090 (E_RNA) where: Base-Base interactions energy: -321.104 where: short stacking energy: -152.426 Base-Backbone interact. energy: -0.039 local terms energy: -151.927450 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -44.663 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -468.205290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.205290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.655305 (E_RNA) where: Base-Base interactions energy: -327.872 where: short stacking energy: -136.970 Base-Backbone interact. energy: 0.375 local terms energy: -141.158031 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -39.842 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: 7 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -465.352050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.352050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.436216 (E_RNA) where: Base-Base interactions energy: -320.398 where: short stacking energy: -140.847 Base-Backbone interact. energy: -1.050 local terms energy: -143.987998 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -42.025 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: 5 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -449.131655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.131655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.429813 (E_RNA) where: Base-Base interactions energy: -304.936 where: short stacking energy: -143.357 Base-Backbone interact. energy: 0.448 local terms energy: -144.941688 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -41.923 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: 8 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -436.714248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.714248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.847123 (E_RNA) where: Base-Base interactions energy: -293.972 where: short stacking energy: -130.163 Base-Backbone interact. energy: -0.173 local terms energy: -143.701985 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -42.809 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: 6, replica: 4 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -416.823447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.823447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.716833 (E_RNA) where: Base-Base interactions energy: -294.353 where: short stacking energy: -128.068 Base-Backbone interact. energy: 0.290 local terms energy: -123.654235 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -21.840 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -37.040 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: 7, replica: 2 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -400.836991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.836991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.581156 (E_RNA) where: Base-Base interactions energy: -276.009 where: short stacking energy: -130.137 Base-Backbone interact. energy: -0.281 local terms energy: -125.291099 where: bonds (distance) C4'-P energy: -13.875 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -38.272 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -371.235507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.235507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.723976 (E_RNA) where: Base-Base interactions energy: -254.474 where: short stacking energy: -118.728 Base-Backbone interact. energy: 1.027 local terms energy: -118.276714 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -30.642 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: 9, replica: 6 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -395.257938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.257938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.146510 (E_RNA) where: Base-Base interactions energy: -290.005 where: short stacking energy: -123.680 Base-Backbone interact. energy: -0.175 local terms energy: -106.967139 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -8.040 flat angles C4'-P-C4' energy: -22.323 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -35.993 Dist. restrs. and SS energy: 1.889 (S_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: 84 Temperature: 1.350000 Total energy: -353.795660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.795660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.339963 (E_RNA) where: Base-Base interactions energy: -245.029 where: short stacking energy: -115.458 Base-Backbone interact. energy: 0.925 local terms energy: -113.236057 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -20.697 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -33.548 Dist. restrs. and SS energy: 3.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -466.543782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.543782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.142388 (E_RNA) where: Base-Base interactions energy: -319.194 where: short stacking energy: -142.108 Base-Backbone interact. energy: -0.240 local terms energy: -147.709214 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -45.206 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: 2, replica: 3 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -468.976466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.976466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.015868 (E_RNA) where: Base-Base interactions energy: -328.348 where: short stacking energy: -139.686 Base-Backbone interact. energy: -0.156 local terms energy: -140.511780 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -38.570 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: 7 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -470.944011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.944011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.163216 (E_RNA) where: Base-Base interactions energy: -328.808 where: short stacking energy: -143.346 Base-Backbone interact. energy: -0.188 local terms energy: -142.167303 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -39.082 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: 4, replica: 8 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -446.205125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.205125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.425399 (E_RNA) where: Base-Base interactions energy: -301.346 where: short stacking energy: -138.256 Base-Backbone interact. energy: -0.937 local terms energy: -145.142375 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -44.745 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -429.752931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.752931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.442074 (E_RNA) where: Base-Base interactions energy: -290.301 where: short stacking energy: -141.260 Base-Backbone interact. energy: -0.048 local terms energy: -141.092589 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -44.409 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: 6, replica: 2 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -415.757368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.757368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.839230 (E_RNA) where: Base-Base interactions energy: -288.158 where: short stacking energy: -124.307 Base-Backbone interact. energy: -0.136 local terms energy: -129.545556 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -9.340 tors. eta vs tors. theta energy: -41.496 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -386.755632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.755632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.530477 (E_RNA) where: Base-Base interactions energy: -278.018 where: short stacking energy: -122.967 Base-Backbone interact. energy: 0.162 local terms energy: -109.674043 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -27.663 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -373.086365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.086365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.541037 (E_RNA) where: Base-Base interactions energy: -251.432 where: short stacking energy: -120.397 Base-Backbone interact. energy: -0.249 local terms energy: -121.860089 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -33.168 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -363.891539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.891539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.647432 (E_RNA) where: Base-Base interactions energy: -253.031 where: short stacking energy: -112.768 Base-Backbone interact. energy: 0.165 local terms energy: -113.782072 where: bonds (distance) C4'-P energy: -12.928 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -31.069 Dist. restrs. and SS energy: 2.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -364.915996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.915996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.025581 (E_RNA) where: Base-Base interactions energy: -247.298 where: short stacking energy: -118.463 Base-Backbone interact. energy: -0.224 local terms energy: -117.503493 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -29.626 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: 3 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -469.869343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.869343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.135689 (E_RNA) where: Base-Base interactions energy: -330.445 where: short stacking energy: -136.133 Base-Backbone interact. energy: -0.200 local terms energy: -139.490325 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -37.150 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: 2, replica: 9 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -457.987560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.987560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.968242 (E_RNA) where: Base-Base interactions energy: -311.843 where: short stacking energy: -143.945 Base-Backbone interact. energy: -0.957 local terms energy: -146.167909 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -41.013 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: 7 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -475.631011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.631011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.807637 (E_RNA) where: Base-Base interactions energy: -329.685 where: short stacking energy: -136.722 Base-Backbone interact. energy: -0.174 local terms energy: -145.949584 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -40.047 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -453.263744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.263744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.721025 (E_RNA) where: Base-Base interactions energy: -308.806 where: short stacking energy: -147.703 Base-Backbone interact. energy: 0.246 local terms energy: -145.161266 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -43.073 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -441.740632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.740632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.833454 (E_RNA) where: Base-Base interactions energy: -293.871 where: short stacking energy: -129.867 Base-Backbone interact. energy: -0.678 local terms energy: -147.284590 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -43.295 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -417.000214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.000214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.492164 (E_RNA) where: Base-Base interactions energy: -289.934 where: short stacking energy: -121.522 Base-Backbone interact. energy: -0.102 local terms energy: -127.456013 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -35.940 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: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -396.458025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.458025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.688748 (E_RNA) where: Base-Base interactions energy: -267.415 where: short stacking energy: -123.434 Base-Backbone interact. energy: 0.936 local terms energy: -130.209701 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -31.433 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -379.239899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.239899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.994537 (E_RNA) where: Base-Base interactions energy: -264.579 where: short stacking energy: -109.727 Base-Backbone interact. energy: -0.022 local terms energy: -119.393705 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: -33.540 Dist. restrs. and SS energy: 4.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -360.147002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.147002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.897153 (E_RNA) where: Base-Base interactions energy: -239.467 where: short stacking energy: -109.971 Base-Backbone interact. energy: -0.248 local terms energy: -121.182562 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -41.454 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -347.964760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.964760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.392445 (E_RNA) where: Base-Base interactions energy: -247.634 where: short stacking energy: -93.218 Base-Backbone interact. energy: -0.261 local terms energy: -102.497569 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -26.940 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -478.479063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.479063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.549437 (E_RNA) where: Base-Base interactions energy: -331.557 where: short stacking energy: -139.608 Base-Backbone interact. energy: -0.044 local terms energy: -146.948595 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -40.046 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: 87 Temperature: 0.950000 Total energy: -461.563612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.563612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.599644 (E_RNA) where: Base-Base interactions energy: -312.352 where: short stacking energy: -149.939 Base-Backbone interact. energy: -0.045 local terms energy: -149.202000 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -43.865 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: 3, replica: 7 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -450.069081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.069081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.235548 (E_RNA) where: Base-Base interactions energy: -311.932 where: short stacking energy: -141.274 Base-Backbone interact. energy: -0.637 local terms energy: -137.667378 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -39.756 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: 2 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -469.005504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.005504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.081653 (E_RNA) where: Base-Base interactions energy: -316.509 where: short stacking energy: -154.869 Base-Backbone interact. energy: -1.202 local terms energy: -151.370587 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -46.803 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: 87 Temperature: 1.100000 Total energy: -438.622509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.622509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.705678 (E_RNA) where: Base-Base interactions energy: -295.471 where: short stacking energy: -143.875 Base-Backbone interact. energy: -0.734 local terms energy: -142.500218 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -42.206 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: 87 Temperature: 1.150000 Total energy: -409.113032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.113032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.754264 (E_RNA) where: Base-Base interactions energy: -278.276 where: short stacking energy: -139.401 Base-Backbone interact. energy: 1.872 local terms energy: -133.350248 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -40.031 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: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -394.115272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.115272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.374903 (E_RNA) where: Base-Base interactions energy: -259.337 where: short stacking energy: -119.318 Base-Backbone interact. energy: -3.329 local terms energy: -131.708999 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -38.098 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -375.547064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.547064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.261627 (E_RNA) where: Base-Base interactions energy: -260.424 where: short stacking energy: -110.531 Base-Backbone interact. energy: 0.112 local terms energy: -116.949315 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -14.609 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -28.342 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -356.903535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.903535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.251801 (E_RNA) where: Base-Base interactions energy: -241.988 where: short stacking energy: -118.076 Base-Backbone interact. energy: -0.243 local terms energy: -115.021013 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -33.756 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -336.683575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.683575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.873468 (E_RNA) where: Base-Base interactions energy: -225.161 where: short stacking energy: -98.829 Base-Backbone interact. energy: -0.387 local terms energy: -111.325183 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -20.045 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -33.404 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: 3 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -474.443334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.443334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.443334 (E_RNA) where: Base-Base interactions energy: -330.902 where: short stacking energy: -133.159 Base-Backbone interact. energy: -0.028 local terms energy: -143.512953 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -38.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -463.347825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.347825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.488099 (E_RNA) where: Base-Base interactions energy: -319.529 where: short stacking energy: -140.154 Base-Backbone interact. energy: 0.004 local terms energy: -143.962435 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -40.854 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: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -470.737550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.737550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.150918 (E_RNA) where: Base-Base interactions energy: -326.620 where: short stacking energy: -138.412 Base-Backbone interact. energy: -0.210 local terms energy: -144.320303 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -41.089 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: 2 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -451.995750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.995750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.028001 (E_RNA) where: Base-Base interactions energy: -323.220 where: short stacking energy: -137.262 Base-Backbone interact. energy: -0.465 local terms energy: -128.343725 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -37.859 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -445.146663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.146663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.294243 (E_RNA) where: Base-Base interactions energy: -304.319 where: short stacking energy: -136.276 Base-Backbone interact. energy: -0.484 local terms energy: -140.490666 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -43.677 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -416.316700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.316700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.439817 (E_RNA) where: Base-Base interactions energy: -276.774 where: short stacking energy: -117.477 Base-Backbone interact. energy: 1.119 local terms energy: -140.784768 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -37.206 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -406.780242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.780242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.685273 (E_RNA) where: Base-Base interactions energy: -290.821 where: short stacking energy: -123.608 Base-Backbone interact. energy: -0.174 local terms energy: -117.690400 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -38.862 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -375.001976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.001976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.381296 (E_RNA) where: Base-Base interactions energy: -265.941 where: short stacking energy: -121.315 Base-Backbone interact. energy: -0.532 local terms energy: -108.908209 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -4.310 tors. eta vs tors. theta energy: -32.084 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -371.230394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.230394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.508011 (E_RNA) where: Base-Base interactions energy: -254.628 where: short stacking energy: -117.325 Base-Backbone interact. energy: -0.920 local terms energy: -115.959309 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -33.834 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: 10, replica: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -359.970414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.970414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.764910 (E_RNA) where: Base-Base interactions energy: -242.576 where: short stacking energy: -99.959 Base-Backbone interact. energy: -1.537 local terms energy: -116.652022 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -29.013 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -482.649477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.649477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.842093 (E_RNA) where: Base-Base interactions energy: -335.974 where: short stacking energy: -145.393 Base-Backbone interact. energy: -0.542 local terms energy: -146.326243 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -39.806 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -472.314431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.314431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.351134 (E_RNA) where: Base-Base interactions energy: -326.392 where: short stacking energy: -140.414 Base-Backbone interact. energy: -0.117 local terms energy: -145.842784 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -39.959 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: 9 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -452.946313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.946313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.135921 (E_RNA) where: Base-Base interactions energy: -311.099 where: short stacking energy: -136.585 Base-Backbone interact. energy: -0.175 local terms energy: -141.862670 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -40.082 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: 8 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -446.432215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.432215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.728237 (E_RNA) where: Base-Base interactions energy: -308.372 where: short stacking energy: -135.160 Base-Backbone interact. energy: -0.157 local terms energy: -139.199315 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -43.963 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -438.136959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.136959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.582456 (E_RNA) where: Base-Base interactions energy: -304.234 where: short stacking energy: -130.865 Base-Backbone interact. energy: -0.112 local terms energy: -134.236395 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -39.060 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: 6, replica: 1 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -431.111861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.111861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.094927 (E_RNA) where: Base-Base interactions energy: -299.511 where: short stacking energy: -139.108 Base-Backbone interact. energy: -0.011 local terms energy: -132.573452 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -22.499 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -38.071 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -419.830554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.830554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.418053 (E_RNA) where: Base-Base interactions energy: -286.031 where: short stacking energy: -122.234 Base-Backbone interact. energy: -0.811 local terms energy: -134.576456 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -32.551 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -384.947358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.947358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.391228 (E_RNA) where: Base-Base interactions energy: -263.243 where: short stacking energy: -116.930 Base-Backbone interact. energy: -0.031 local terms energy: -122.117092 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -35.378 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -360.411207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.411207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.698516 (E_RNA) where: Base-Base interactions energy: -242.449 where: short stacking energy: -105.455 Base-Backbone interact. energy: 1.778 local terms energy: -120.027575 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -29.016 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: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -315.188769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.188769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.278222 (E_RNA) where: Base-Base interactions energy: -215.996 where: short stacking energy: -97.061 Base-Backbone interact. energy: -0.380 local terms energy: -98.903133 where: bonds (distance) C4'-P energy: -11.806 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -18.444 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -478.456165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.456165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.473901 (E_RNA) where: Base-Base interactions energy: -336.574 where: short stacking energy: -140.947 Base-Backbone interact. energy: -0.253 local terms energy: -141.646941 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -36.657 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -479.720926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.720926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.877433 (E_RNA) where: Base-Base interactions energy: -328.630 where: short stacking energy: -148.532 Base-Backbone interact. energy: -0.124 local terms energy: -151.122961 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -41.517 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: 8 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -449.074086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.074086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.669283 (E_RNA) where: Base-Base interactions energy: -301.210 where: short stacking energy: -149.520 Base-Backbone interact. energy: -0.003 local terms energy: -148.456332 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -41.708 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -440.991297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.991297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.035124 (E_RNA) where: Base-Base interactions energy: -297.452 where: short stacking energy: -143.543 Base-Backbone interact. energy: -0.006 local terms energy: -143.576816 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -40.786 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -409.711659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.711659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.047123 (E_RNA) where: Base-Base interactions energy: -275.100 where: short stacking energy: -127.537 Base-Backbone interact. energy: -0.256 local terms energy: -134.690616 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -35.929 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: 2 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -434.284784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.284784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.316715 (E_RNA) where: Base-Base interactions energy: -306.292 where: short stacking energy: -127.691 Base-Backbone interact. energy: -0.676 local terms energy: -127.348549 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -35.274 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -421.271100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.271100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.834882 (E_RNA) where: Base-Base interactions energy: -286.357 where: short stacking energy: -120.908 Base-Backbone interact. energy: -1.181 local terms energy: -135.297364 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -40.401 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: 4 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -383.717355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.717355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.284782 (E_RNA) where: Base-Base interactions energy: -260.449 where: short stacking energy: -113.804 Base-Backbone interact. energy: -0.057 local terms energy: -123.778563 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -19.930 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -39.116 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: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -352.342003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.342003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.216087 (E_RNA) where: Base-Base interactions energy: -234.753 where: short stacking energy: -115.235 Base-Backbone interact. energy: -0.409 local terms energy: -119.053759 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: -35.170 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -343.119933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.119933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.337942 (E_RNA) where: Base-Base interactions energy: -236.849 where: short stacking energy: -109.812 Base-Backbone interact. energy: -0.603 local terms energy: -107.885617 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -32.233 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -475.738164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.738164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.772741 (E_RNA) where: Base-Base interactions energy: -331.349 where: short stacking energy: -138.755 Base-Backbone interact. energy: -0.101 local terms energy: -144.322882 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -38.053 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: 8 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -470.361310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.361310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.580453 (E_RNA) where: Base-Base interactions energy: -315.034 where: short stacking energy: -152.577 Base-Backbone interact. energy: -0.031 local terms energy: -155.515719 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -47.656 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: 7 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -455.744556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.744556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.798545 (E_RNA) where: Base-Base interactions energy: -318.260 where: short stacking energy: -142.340 Base-Backbone interact. energy: -1.282 local terms energy: -136.256257 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -40.583 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -431.312992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.312992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.597112 (E_RNA) where: Base-Base interactions energy: -298.550 where: short stacking energy: -133.728 Base-Backbone interact. energy: -0.271 local terms energy: -132.775960 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -36.681 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: 1 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -444.122782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.122782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.379961 (E_RNA) where: Base-Base interactions energy: -310.009 where: short stacking energy: -132.709 Base-Backbone interact. energy: -0.266 local terms energy: -134.104561 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -39.510 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: 6, replica: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -428.250561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.250561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.297917 (E_RNA) where: Base-Base interactions energy: -293.513 where: short stacking energy: -128.327 Base-Backbone interact. energy: -0.588 local terms energy: -134.197603 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -38.345 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: 2 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -413.495416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.495416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.978878 (E_RNA) where: Base-Base interactions energy: -293.548 where: short stacking energy: -121.305 Base-Backbone interact. energy: -0.047 local terms energy: -121.383865 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -32.050 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: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -391.299042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.299042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.752608 (E_RNA) where: Base-Base interactions energy: -256.031 where: short stacking energy: -119.238 Base-Backbone interact. energy: -0.088 local terms energy: -135.633898 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -15.298 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -42.096 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: 9, replica: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -352.743862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.743862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.236691 (E_RNA) where: Base-Base interactions energy: -244.438 where: short stacking energy: -106.443 Base-Backbone interact. energy: -0.221 local terms energy: -108.577346 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -31.429 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: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -389.692755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.692755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.421976 (E_RNA) where: Base-Base interactions energy: -269.282 where: short stacking energy: -111.027 Base-Backbone interact. energy: -0.356 local terms energy: -120.783298 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: -36.198 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -481.366225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.366225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.391100 (E_RNA) where: Base-Base interactions energy: -332.407 where: short stacking energy: -146.399 Base-Backbone interact. energy: 0.132 local terms energy: -149.115321 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -39.926 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -467.334426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.334426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.428820 (E_RNA) where: Base-Base interactions energy: -312.682 where: short stacking energy: -149.892 Base-Backbone interact. energy: -0.024 local terms energy: -154.722597 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -44.613 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: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -457.252702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.252702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.328807 (E_RNA) where: Base-Base interactions energy: -326.844 where: short stacking energy: -150.302 Base-Backbone interact. energy: -0.018 local terms energy: -130.466933 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -44.011 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -439.750629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.750629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.100818 (E_RNA) where: Base-Base interactions energy: -309.244 where: short stacking energy: -138.293 Base-Backbone interact. energy: -0.833 local terms energy: -130.023624 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -44.154 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -437.568763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.568763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.588929 (E_RNA) where: Base-Base interactions energy: -312.659 where: short stacking energy: -133.406 Base-Backbone interact. energy: -0.802 local terms energy: -124.128221 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -35.409 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -439.129756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.129756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.437410 (E_RNA) where: Base-Base interactions energy: -302.067 where: short stacking energy: -127.287 Base-Backbone interact. energy: -0.168 local terms energy: -137.202534 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -38.252 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -391.677080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.677080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.469492 (E_RNA) where: Base-Base interactions energy: -257.002 where: short stacking energy: -119.426 Base-Backbone interact. energy: -0.511 local terms energy: -134.957225 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -32.850 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -37.354 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: 8, replica: 2 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -371.908430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.908430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.280688 (E_RNA) where: Base-Base interactions energy: -249.474 where: short stacking energy: -105.368 Base-Backbone interact. energy: -0.208 local terms energy: -123.598527 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -33.884 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: 6 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -361.107625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.107625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.932171 (E_RNA) where: Base-Base interactions energy: -252.856 where: short stacking energy: -103.835 Base-Backbone interact. energy: -0.057 local terms energy: -110.019206 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -13.231 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -29.083 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: 10, replica: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -342.912548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.912548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.928621 (E_RNA) where: Base-Base interactions energy: -219.785 where: short stacking energy: -108.265 Base-Backbone interact. energy: -0.271 local terms energy: -123.872846 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -28.749 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -477.276036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.276036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.360351 (E_RNA) where: Base-Base interactions energy: -324.505 where: short stacking energy: -137.547 Base-Backbone interact. energy: -0.622 local terms energy: -152.233709 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -38.887 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: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -460.795195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.795195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.932177 (E_RNA) where: Base-Base interactions energy: -314.625 where: short stacking energy: -153.835 Base-Backbone interact. energy: -0.676 local terms energy: -145.631805 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -44.573 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -453.850451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.850451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.146835 (E_RNA) where: Base-Base interactions energy: -303.166 where: short stacking energy: -150.715 Base-Backbone interact. energy: -0.579 local terms energy: -150.401336 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -46.864 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: 4, replica: 1 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -461.214295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.214295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.291955 (E_RNA) where: Base-Base interactions energy: -324.941 where: short stacking energy: -140.560 Base-Backbone interact. energy: -0.013 local terms energy: -136.337841 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -39.893 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -441.980090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.980090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.106010 (E_RNA) where: Base-Base interactions energy: -293.786 where: short stacking energy: -129.101 Base-Backbone interact. energy: 0.044 local terms energy: -148.363538 where: bonds (distance) C4'-P energy: -30.397 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -38.183 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: 4 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -407.504876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.504876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.164156 (E_RNA) where: Base-Base interactions energy: -272.534 where: short stacking energy: -123.349 Base-Backbone interact. energy: -0.084 local terms energy: -136.546518 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -38.401 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -429.033983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.033983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.466968 (E_RNA) where: Base-Base interactions energy: -302.981 where: short stacking energy: -133.680 Base-Backbone interact. energy: -0.086 local terms energy: -127.399812 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -40.812 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -359.811482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.811482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.875245 (E_RNA) where: Base-Base interactions energy: -235.787 where: short stacking energy: -107.871 Base-Backbone interact. energy: -0.354 local terms energy: -123.734686 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -28.135 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -355.478455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.478455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.204476 (E_RNA) where: Base-Base interactions energy: -257.619 where: short stacking energy: -122.629 Base-Backbone interact. energy: 0.933 local terms energy: -99.518189 where: bonds (distance) C4'-P energy: -13.474 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: -32.304 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -358.539533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.539533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.921477 (E_RNA) where: Base-Base interactions energy: -236.182 where: short stacking energy: -110.148 Base-Backbone interact. energy: -0.164 local terms energy: -122.575398 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -34.258 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: 1, replica: 3 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -480.960944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.960944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.091325 (E_RNA) where: Base-Base interactions energy: -330.466 where: short stacking energy: -142.856 Base-Backbone interact. energy: -0.842 local terms energy: -149.783134 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -42.606 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -468.368565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.368565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.509515 (E_RNA) where: Base-Base interactions energy: -319.343 where: short stacking energy: -144.880 Base-Backbone interact. energy: 0.344 local terms energy: -149.510684 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -46.515 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: 1 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -457.601616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.601616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.730859 (E_RNA) where: Base-Base interactions energy: -317.371 where: short stacking energy: -135.131 Base-Backbone interact. energy: 0.006 local terms energy: -140.365353 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -37.785 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: 8 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -449.651038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.651038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.753375 (E_RNA) where: Base-Base interactions energy: -301.197 where: short stacking energy: -140.289 Base-Backbone interact. energy: -0.004 local terms energy: -148.552429 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -43.748 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -438.907570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.907570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.112031 (E_RNA) where: Base-Base interactions energy: -304.951 where: short stacking energy: -129.302 Base-Backbone interact. energy: -0.515 local terms energy: -133.646109 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -35.987 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: 4 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -421.467594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.467594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.198582 (E_RNA) where: Base-Base interactions energy: -289.922 where: short stacking energy: -132.436 Base-Backbone interact. energy: -0.083 local terms energy: -132.194056 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -39.419 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -399.865578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.865578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.244319 (E_RNA) where: Base-Base interactions energy: -271.607 where: short stacking energy: -115.326 Base-Backbone interact. energy: -0.095 local terms energy: -128.541701 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -37.870 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -371.238532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.238532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.334122 (E_RNA) where: Base-Base interactions energy: -246.237 where: short stacking energy: -118.179 Base-Backbone interact. energy: -0.099 local terms energy: -125.998289 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -38.613 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -355.892808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.892808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.263576 (E_RNA) where: Base-Base interactions energy: -247.392 where: short stacking energy: -113.366 Base-Backbone interact. energy: -0.028 local terms energy: -108.844508 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -15.084 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -30.240 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -349.552543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.552543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.804008 (E_RNA) where: Base-Base interactions energy: -241.211 where: short stacking energy: -92.926 Base-Backbone interact. energy: -0.264 local terms energy: -108.328280 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -28.677 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: 1, replica: 3 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -465.866932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.866932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.055016 (E_RNA) where: Base-Base interactions energy: -325.194 where: short stacking energy: -140.073 Base-Backbone interact. energy: -1.062 local terms energy: -139.799284 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -35.516 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -470.220005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.220005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.651231 (E_RNA) where: Base-Base interactions energy: -331.615 where: short stacking energy: -140.702 Base-Backbone interact. energy: -0.479 local terms energy: -138.556815 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -41.157 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -453.456465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.456465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.742748 (E_RNA) where: Base-Base interactions energy: -315.438 where: short stacking energy: -139.459 Base-Backbone interact. energy: -0.024 local terms energy: -138.280876 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -41.581 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: 9 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -440.031684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.031684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.496196 (E_RNA) where: Base-Base interactions energy: -311.367 where: short stacking energy: -133.569 Base-Backbone interact. energy: -0.233 local terms energy: -128.896634 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -10.016 tors. eta vs tors. theta energy: -37.382 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -437.269172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.269172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.985215 (E_RNA) where: Base-Base interactions energy: -295.914 where: short stacking energy: -143.649 Base-Backbone interact. energy: 0.283 local terms energy: -142.354954 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -45.774 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -418.847034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.847034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.877006 (E_RNA) where: Base-Base interactions energy: -282.269 where: short stacking energy: -140.169 Base-Backbone interact. energy: -0.187 local terms energy: -137.420780 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -41.084 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: 7, replica: 5 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -383.891181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.891181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.070274 (E_RNA) where: Base-Base interactions energy: -260.411 where: short stacking energy: -128.034 Base-Backbone interact. energy: 3.532 local terms energy: -127.191207 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -37.607 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -396.859522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.859522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.675750 (E_RNA) where: Base-Base interactions energy: -277.599 where: short stacking energy: -125.268 Base-Backbone interact. energy: 1.426 local terms energy: -121.503353 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -34.497 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: 9, replica: 6 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -367.515243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.515243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.818007 (E_RNA) where: Base-Base interactions energy: -238.094 where: short stacking energy: -110.077 Base-Backbone interact. energy: -0.004 local terms energy: -131.719596 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -36.789 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: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -342.465519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.465519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.631251 (E_RNA) where: Base-Base interactions energy: -229.632 where: short stacking energy: -109.321 Base-Backbone interact. energy: -0.726 local terms energy: -112.274149 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -20.731 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -31.773 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: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -466.726428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.726428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.897891 (E_RNA) where: Base-Base interactions energy: -315.258 where: short stacking energy: -133.856 Base-Backbone interact. energy: -0.587 local terms energy: -151.053225 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -43.006 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: 3 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -473.611447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.611447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.026094 (E_RNA) where: Base-Base interactions energy: -325.272 where: short stacking energy: -139.329 Base-Backbone interact. energy: 0.371 local terms energy: -149.124808 where: bonds (distance) C4'-P energy: -29.656 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -39.737 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: 3, replica: 7 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -455.287850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.287850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.437986 (E_RNA) where: Base-Base interactions energy: -309.395 where: short stacking energy: -153.438 Base-Backbone interact. energy: -0.703 local terms energy: -145.340170 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -45.403 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -437.573798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.573798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.675911 (E_RNA) where: Base-Base interactions energy: -294.541 where: short stacking energy: -133.535 Base-Backbone interact. energy: -0.079 local terms energy: -143.055682 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -39.125 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -445.346661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.346661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.621361 (E_RNA) where: Base-Base interactions energy: -305.789 where: short stacking energy: -124.209 Base-Backbone interact. energy: 0.569 local terms energy: -142.401358 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -38.923 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: 6, replica: 8 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -420.578926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.578926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.740171 (E_RNA) where: Base-Base interactions energy: -282.793 where: short stacking energy: -126.791 Base-Backbone interact. energy: -1.084 local terms energy: -136.863398 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -42.395 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: 2 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -396.522315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.522315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.018057 (E_RNA) where: Base-Base interactions energy: -267.702 where: short stacking energy: -122.389 Base-Backbone interact. energy: -1.628 local terms energy: -127.687978 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -33.032 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: 8, replica: 5 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -360.424126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.424126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.498754 (E_RNA) where: Base-Base interactions energy: -243.817 where: short stacking energy: -102.664 Base-Backbone interact. energy: -0.194 local terms energy: -116.488475 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -30.290 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -342.331849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.331849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.906106 (E_RNA) where: Base-Base interactions energy: -228.733 where: short stacking energy: -100.418 Base-Backbone interact. energy: 0.727 local terms energy: -114.900506 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -25.295 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: 10, replica: 6 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -355.574042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.574042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.068068 (E_RNA) where: Base-Base interactions energy: -246.069 where: short stacking energy: -122.489 Base-Backbone interact. energy: -0.229 local terms energy: -109.770159 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -33.815 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -479.892813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.892813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.967371 (E_RNA) where: Base-Base interactions energy: -328.524 where: short stacking energy: -139.094 Base-Backbone interact. energy: -0.487 local terms energy: -150.956877 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -38.519 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: 97 Temperature: 0.950000 Total energy: -457.648966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.648966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.009275 (E_RNA) where: Base-Base interactions energy: -313.885 where: short stacking energy: -148.974 Base-Backbone interact. energy: -0.284 local terms energy: -143.839627 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -45.055 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -463.094096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.094096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.109097 (E_RNA) where: Base-Base interactions energy: -315.961 where: short stacking energy: -131.073 Base-Backbone interact. energy: -0.049 local terms energy: -147.099194 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -36.439 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -455.950302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.950302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.142132 (E_RNA) where: Base-Base interactions energy: -320.336 where: short stacking energy: -139.841 Base-Backbone interact. energy: -0.419 local terms energy: -135.386808 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -37.825 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -435.211249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.211249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.522166 (E_RNA) where: Base-Base interactions energy: -294.991 where: short stacking energy: -134.324 Base-Backbone interact. energy: -0.630 local terms energy: -139.901057 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -42.835 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: 2 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -404.065357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.065357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.216590 (E_RNA) where: Base-Base interactions energy: -279.622 where: short stacking energy: -129.241 Base-Backbone interact. energy: -0.304 local terms energy: -125.291476 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -37.031 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -385.644688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.644688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.227723 (E_RNA) where: Base-Base interactions energy: -260.391 where: short stacking energy: -132.475 Base-Backbone interact. energy: -1.504 local terms energy: -124.332716 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -35.933 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: 8, replica: 5 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -378.620454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.620454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.855182 (E_RNA) where: Base-Base interactions energy: -256.436 where: short stacking energy: -114.473 Base-Backbone interact. energy: -0.334 local terms energy: -122.085254 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -30.582 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -362.263141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.263141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.326175 (E_RNA) where: Base-Base interactions energy: -259.128 where: short stacking energy: -100.188 Base-Backbone interact. energy: 0.360 local terms energy: -103.557895 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -12.210 flat angles C4'-P-C4' energy: -17.431 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -24.181 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: 6 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -347.964377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.964377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.111421 (E_RNA) where: Base-Base interactions energy: -236.765 where: short stacking energy: -111.175 Base-Backbone interact. energy: -0.043 local terms energy: -111.303294 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -20.048 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -30.433 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -474.507366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.507366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.816107 (E_RNA) where: Base-Base interactions energy: -318.286 where: short stacking energy: -156.322 Base-Backbone interact. energy: -0.297 local terms energy: -156.232691 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -46.975 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -462.938840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.938840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.960524 (E_RNA) where: Base-Base interactions energy: -310.815 where: short stacking energy: -132.318 Base-Backbone interact. energy: -0.554 local terms energy: -151.591254 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -39.338 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: 3 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -464.579462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.579462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.876424 (E_RNA) where: Base-Base interactions energy: -322.567 where: short stacking energy: -133.218 Base-Backbone interact. energy: -0.239 local terms energy: -142.070553 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -40.601 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: 4, replica: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -446.113963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.113963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.252891 (E_RNA) where: Base-Base interactions energy: -299.914 where: short stacking energy: -139.613 Base-Backbone interact. energy: -0.473 local terms energy: -145.864942 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -37.177 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: 98 Temperature: 1.100000 Total energy: -439.677288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.677288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.969331 (E_RNA) where: Base-Base interactions energy: -298.883 where: short stacking energy: -145.101 Base-Backbone interact. energy: -0.490 local terms energy: -140.595793 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -42.140 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -398.844198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.844198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.539816 (E_RNA) where: Base-Base interactions energy: -273.450 where: short stacking energy: -119.174 Base-Backbone interact. energy: -1.142 local terms energy: -125.947146 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -32.078 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -368.201308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.201308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.714098 (E_RNA) where: Base-Base interactions energy: -244.359 where: short stacking energy: -100.369 Base-Backbone interact. energy: -0.396 local terms energy: -123.959483 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -24.792 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: 8, replica: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -373.646823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.646823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.767035 (E_RNA) where: Base-Base interactions energy: -244.374 where: short stacking energy: -123.058 Base-Backbone interact. energy: -0.417 local terms energy: -128.976512 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -35.786 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -358.580334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.580334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.082423 (E_RNA) where: Base-Base interactions energy: -239.086 where: short stacking energy: -112.782 Base-Backbone interact. energy: -0.757 local terms energy: -119.240001 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -30.943 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: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -351.969095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.969095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.329325 (E_RNA) where: Base-Base interactions energy: -232.651 where: short stacking energy: -103.038 Base-Backbone interact. energy: -0.415 local terms energy: -119.263843 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -20.986 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -33.961 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -471.504520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.504520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.651501 (E_RNA) where: Base-Base interactions energy: -313.445 where: short stacking energy: -153.600 Base-Backbone interact. energy: -0.838 local terms energy: -157.368269 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -45.713 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -480.163739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.163739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.308354 (E_RNA) where: Base-Base interactions energy: -333.356 where: short stacking energy: -141.166 Base-Backbone interact. energy: -1.354 local terms energy: -145.597966 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -39.426 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: 1 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -459.576591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.576591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.160329 (E_RNA) where: Base-Base interactions energy: -320.217 where: short stacking energy: -129.091 Base-Backbone interact. energy: -0.070 local terms energy: -139.873268 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -36.098 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -451.377548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.377548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.420451 (E_RNA) where: Base-Base interactions energy: -313.120 where: short stacking energy: -134.188 Base-Backbone interact. energy: -0.360 local terms energy: -138.940526 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -42.373 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -423.296462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.296462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.691426 (E_RNA) where: Base-Base interactions energy: -278.546 where: short stacking energy: -124.211 Base-Backbone interact. energy: -0.942 local terms energy: -144.204110 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -41.207 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -391.067146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.067146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.347854 (E_RNA) where: Base-Base interactions energy: -254.924 where: short stacking energy: -130.815 Base-Backbone interact. energy: -0.232 local terms energy: -136.192481 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -37.352 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -370.546485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.546485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.902329 (E_RNA) where: Base-Base interactions energy: -242.287 where: short stacking energy: -124.487 Base-Backbone interact. energy: -0.923 local terms energy: -129.692608 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -30.620 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -403.364883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.364883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.919965 (E_RNA) where: Base-Base interactions energy: -272.701 where: short stacking energy: -122.532 Base-Backbone interact. energy: -0.976 local terms energy: -130.243529 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -35.423 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: 9, replica: 6 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -353.913663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.913663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.415687 (E_RNA) where: Base-Base interactions energy: -243.087 where: short stacking energy: -117.213 Base-Backbone interact. energy: -0.708 local terms energy: -110.620508 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -21.136 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -28.974 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: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -341.594635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.594635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.974422 (E_RNA) where: Base-Base interactions energy: -228.230 where: short stacking energy: -103.887 Base-Backbone interact. energy: -0.685 local terms energy: -113.059973 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -30.275 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -474.509996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.509996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.615878 (E_RNA) where: Base-Base interactions energy: -320.981 where: short stacking energy: -153.236 Base-Backbone interact. energy: -0.245 local terms energy: -153.389788 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -42.708 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: 3 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -467.066818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.066818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.137258 (E_RNA) where: Base-Base interactions energy: -321.427 where: short stacking energy: -144.952 Base-Backbone interact. energy: -0.150 local terms energy: -145.560710 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -37.246 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: 3, replica: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -466.412786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.412786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.474867 (E_RNA) where: Base-Base interactions energy: -318.416 where: short stacking energy: -143.500 Base-Backbone interact. energy: -0.095 local terms energy: -147.963995 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -41.714 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -449.075675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.075675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.485698 (E_RNA) where: Base-Base interactions energy: -310.420 where: short stacking energy: -140.732 Base-Backbone interact. energy: -0.001 local terms energy: -141.064985 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -41.691 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -437.182185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.182185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.397200 (E_RNA) where: Base-Base interactions energy: -291.325 where: short stacking energy: -135.077 Base-Backbone interact. energy: -0.052 local terms energy: -147.020797 where: bonds (distance) C4'-P energy: -30.733 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -40.812 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -407.456746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.456746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.837993 (E_RNA) where: Base-Base interactions energy: -271.277 where: short stacking energy: -127.383 Base-Backbone interact. energy: -0.004 local terms energy: -136.557526 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -37.963 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: 7, replica: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -399.006890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.006890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.422819 (E_RNA) where: Base-Base interactions energy: -271.458 where: short stacking energy: -128.353 Base-Backbone interact. energy: -1.195 local terms energy: -126.769883 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -40.623 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -361.682809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.682809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.904991 (E_RNA) where: Base-Base interactions energy: -231.764 where: short stacking energy: -105.980 Base-Backbone interact. energy: -0.404 local terms energy: -131.737301 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -29.031 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: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -373.508384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.508384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.924797 (E_RNA) where: Base-Base interactions energy: -253.264 where: short stacking energy: -112.592 Base-Backbone interact. energy: -0.332 local terms energy: -120.329211 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -32.976 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: 10, replica: 6 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -362.983991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.983991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.365614 (E_RNA) where: Base-Base interactions energy: -245.287 where: short stacking energy: -109.778 Base-Backbone interact. energy: 0.419 local terms energy: -118.497272 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -20.813 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -36.069 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: 1, replica: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -473.961619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.961619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.106081 (E_RNA) where: Base-Base interactions energy: -319.367 where: short stacking energy: -152.494 Base-Backbone interact. energy: -0.007 local terms energy: -154.731960 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -46.030 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: 101 Temperature: 0.950000 Total energy: -463.097712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.097712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.203785 (E_RNA) where: Base-Base interactions energy: -319.007 where: short stacking energy: -136.642 Base-Backbone interact. energy: -0.867 local terms energy: -143.329892 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -41.015 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -476.837768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.837768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.394706 (E_RNA) where: Base-Base interactions energy: -326.416 where: short stacking energy: -138.750 Base-Backbone interact. energy: -0.731 local terms energy: -150.247728 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -39.918 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: 4, replica: 4 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -439.033136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.033136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.967097 (E_RNA) where: Base-Base interactions energy: -305.759 where: short stacking energy: -135.581 Base-Backbone interact. energy: -0.322 local terms energy: -133.885946 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -40.627 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: 5, replica: 9 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -440.683099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.683099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.789761 (E_RNA) where: Base-Base interactions energy: -307.357 where: short stacking energy: -130.804 Base-Backbone interact. energy: -0.041 local terms energy: -133.391214 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -39.393 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: 8 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -418.818626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.818626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.112035 (E_RNA) where: Base-Base interactions energy: -289.700 where: short stacking energy: -125.562 Base-Backbone interact. energy: 1.273 local terms energy: -130.685427 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -36.613 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: 5 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -382.271357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.271357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.725395 (E_RNA) where: Base-Base interactions energy: -257.448 where: short stacking energy: -125.336 Base-Backbone interact. energy: -0.140 local terms energy: -126.137251 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -35.079 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: 8, replica: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -376.674984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.674984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.845526 (E_RNA) where: Base-Base interactions energy: -261.314 where: short stacking energy: -120.106 Base-Backbone interact. energy: -0.432 local terms energy: -115.100458 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -21.192 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -36.593 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -348.296829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.296829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.799252 (E_RNA) where: Base-Base interactions energy: -222.975 where: short stacking energy: -104.019 Base-Backbone interact. energy: -0.523 local terms energy: -125.301023 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -31.508 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: 10, replica: 6 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -354.069525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.069525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.436325 (E_RNA) where: Base-Base interactions energy: -223.655 where: short stacking energy: -98.193 Base-Backbone interact. energy: 0.916 local terms energy: -131.697146 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -33.956 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: 1, replica: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -475.449946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.449946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.791789 (E_RNA) where: Base-Base interactions energy: -315.619 where: short stacking energy: -159.984 Base-Backbone interact. energy: -0.165 local terms energy: -160.007943 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -46.375 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -466.379209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.379209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.949300 (E_RNA) where: Base-Base interactions energy: -321.598 where: short stacking energy: -143.497 Base-Backbone interact. energy: -0.046 local terms energy: -145.305319 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -40.156 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: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -455.972364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.972364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.053116 (E_RNA) where: Base-Base interactions energy: -314.471 where: short stacking energy: -139.162 Base-Backbone interact. energy: 1.273 local terms energy: -142.855520 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -39.106 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -433.433242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.433242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.682041 (E_RNA) where: Base-Base interactions energy: -289.043 where: short stacking energy: -137.343 Base-Backbone interact. energy: -0.062 local terms energy: -144.577875 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -42.155 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -439.281166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.281166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.451246 (E_RNA) where: Base-Base interactions energy: -309.793 where: short stacking energy: -133.528 Base-Backbone interact. energy: -0.351 local terms energy: -129.307409 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -39.360 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -418.324308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.324308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.011199 (E_RNA) where: Base-Base interactions energy: -280.414 where: short stacking energy: -128.213 Base-Backbone interact. energy: -0.782 local terms energy: -137.815770 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -42.124 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -385.347028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.347028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.066036 (E_RNA) where: Base-Base interactions energy: -268.622 where: short stacking energy: -117.945 Base-Backbone interact. energy: -0.028 local terms energy: -117.415771 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -36.897 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: 8, replica: 5 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -362.372391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.372391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.500360 (E_RNA) where: Base-Base interactions energy: -249.486 where: short stacking energy: -121.231 Base-Backbone interact. energy: -0.264 local terms energy: -114.750665 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -30.941 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -346.808808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.808808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.621161 (E_RNA) where: Base-Base interactions energy: -226.422 where: short stacking energy: -97.457 Base-Backbone interact. energy: -0.395 local terms energy: -121.803912 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -10.767 tors. eta vs tors. theta energy: -31.326 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -349.637043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.637043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.293571 (E_RNA) where: Base-Base interactions energy: -230.807 where: short stacking energy: -101.612 Base-Backbone interact. energy: -0.656 local terms energy: -118.830220 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -20.934 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -30.182 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: 1, replica: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -471.326699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.326699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.523253 (E_RNA) where: Base-Base interactions energy: -320.643 where: short stacking energy: -154.930 Base-Backbone interact. energy: -0.528 local terms energy: -150.352696 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -43.761 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -465.595602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.595602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.638121 (E_RNA) where: Base-Base interactions energy: -315.666 where: short stacking energy: -141.438 Base-Backbone interact. energy: -0.412 local terms energy: -149.560633 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -43.033 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: 3 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -467.818023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.818023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.989677 (E_RNA) where: Base-Base interactions energy: -322.866 where: short stacking energy: -140.435 Base-Backbone interact. energy: -0.500 local terms energy: -144.623775 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -41.797 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: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -448.309764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.309764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.353601 (E_RNA) where: Base-Base interactions energy: -305.435 where: short stacking energy: -148.774 Base-Backbone interact. energy: -1.039 local terms energy: -141.879524 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -45.624 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -432.583798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.583798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.823922 (E_RNA) where: Base-Base interactions energy: -296.205 where: short stacking energy: -122.205 Base-Backbone interact. energy: -0.582 local terms energy: -136.036725 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -39.863 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: 8 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -437.041010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.041010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.496391 (E_RNA) where: Base-Base interactions energy: -296.460 where: short stacking energy: -135.534 Base-Backbone interact. energy: -0.286 local terms energy: -140.750341 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -44.058 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: 103 Temperature: 1.200000 Total energy: -378.383480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.383480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.468842 (E_RNA) where: Base-Base interactions energy: -255.439 where: short stacking energy: -127.356 Base-Backbone interact. energy: -0.980 local terms energy: -122.050321 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -33.074 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: 5 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -374.908625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.908625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.496154 (E_RNA) where: Base-Base interactions energy: -258.192 where: short stacking energy: -119.409 Base-Backbone interact. energy: -0.044 local terms energy: -118.259477 where: bonds (distance) C4'-P energy: -13.887 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -31.941 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: 9, replica: 6 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -368.263244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.263244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.767333 (E_RNA) where: Base-Base interactions energy: -254.236 where: short stacking energy: -125.515 Base-Backbone interact. energy: -0.018 local terms energy: -115.513896 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -36.894 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -335.719013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.719013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.107622 (E_RNA) where: Base-Base interactions energy: -233.360 where: short stacking energy: -110.651 Base-Backbone interact. energy: -0.477 local terms energy: -102.271166 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -20.140 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -30.011 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -475.009764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.009764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.195507 (E_RNA) where: Base-Base interactions energy: -333.938 where: short stacking energy: -146.289 Base-Backbone interact. energy: -0.549 local terms energy: -140.708504 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -38.924 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: 2, replica: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -459.383090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.383090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.473761 (E_RNA) where: Base-Base interactions energy: -306.993 where: short stacking energy: -143.059 Base-Backbone interact. energy: -0.870 local terms energy: -151.610758 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -43.241 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: 104 Temperature: 1.000000 Total energy: -445.160891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.160891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.884054 (E_RNA) where: Base-Base interactions energy: -311.620 where: short stacking energy: -134.192 Base-Backbone interact. energy: -1.369 local terms energy: -132.895069 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -12.237 tors. eta vs tors. theta energy: -41.790 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -449.032180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.032180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.298641 (E_RNA) where: Base-Base interactions energy: -303.268 where: short stacking energy: -135.239 Base-Backbone interact. energy: -0.076 local terms energy: -145.955478 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -40.804 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: 8 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -442.753248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.753248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.821633 (E_RNA) where: Base-Base interactions energy: -299.756 where: short stacking energy: -140.538 Base-Backbone interact. energy: -0.291 local terms energy: -142.774142 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -42.023 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -416.400553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.400553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.803940 (E_RNA) where: Base-Base interactions energy: -274.919 where: short stacking energy: -120.421 Base-Backbone interact. energy: -0.054 local terms energy: -141.830970 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -37.766 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -390.606877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.606877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.186037 (E_RNA) where: Base-Base interactions energy: -263.622 where: short stacking energy: -117.429 Base-Backbone interact. energy: -0.562 local terms energy: -127.002155 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -34.189 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: 5 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -374.413755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.413755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.599683 (E_RNA) where: Base-Base interactions energy: -257.411 where: short stacking energy: -110.422 Base-Backbone interact. energy: -0.182 local terms energy: -117.007151 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -14.319 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -34.344 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -383.811888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.811888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.933443 (E_RNA) where: Base-Base interactions energy: -264.576 where: short stacking energy: -124.620 Base-Backbone interact. energy: -0.450 local terms energy: -118.907283 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -35.947 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -359.265250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.265250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.663619 (E_RNA) where: Base-Base interactions energy: -227.135 where: short stacking energy: -98.311 Base-Backbone interact. energy: -0.151 local terms energy: -132.376954 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -29.623 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: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -472.216575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.216575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.640304 (E_RNA) where: Base-Base interactions energy: -323.520 where: short stacking energy: -133.092 Base-Backbone interact. energy: -1.185 local terms energy: -147.935206 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -40.173 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -463.836761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.836761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.448039 (E_RNA) where: Base-Base interactions energy: -312.606 where: short stacking energy: -139.554 Base-Backbone interact. energy: -0.654 local terms energy: -152.187767 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -47.730 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: 7 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -462.784558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.784558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.902872 (E_RNA) where: Base-Base interactions energy: -319.690 where: short stacking energy: -147.774 Base-Backbone interact. energy: -0.002 local terms energy: -143.210667 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -42.506 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -442.877435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.877435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.663829 (E_RNA) where: Base-Base interactions energy: -303.259 where: short stacking energy: -157.574 Base-Backbone interact. energy: -0.424 local terms energy: -141.980903 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: 2.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -431.959365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.959365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.308946 (E_RNA) where: Base-Base interactions energy: -291.707 where: short stacking energy: -139.112 Base-Backbone interact. energy: -0.375 local terms energy: -140.227146 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -43.172 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: 10 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -409.044944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.044944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.444907 (E_RNA) where: Base-Base interactions energy: -275.349 where: short stacking energy: -126.116 Base-Backbone interact. energy: 0.240 local terms energy: -134.335800 where: bonds (distance) C4'-P energy: -29.996 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -38.327 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: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -413.500091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.500091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.967702 (E_RNA) where: Base-Base interactions energy: -281.513 where: short stacking energy: -116.436 Base-Backbone interact. energy: -0.116 local terms energy: -132.339006 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -39.333 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -394.084259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.084259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.241902 (E_RNA) where: Base-Base interactions energy: -258.583 where: short stacking energy: -123.190 Base-Backbone interact. energy: -0.584 local terms energy: -135.074596 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -41.997 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -370.274885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.274885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.614554 (E_RNA) where: Base-Base interactions energy: -256.492 where: short stacking energy: -110.687 Base-Backbone interact. energy: 0.060 local terms energy: -114.182376 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -34.778 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -344.054972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.054972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.813838 (E_RNA) where: Base-Base interactions energy: -242.097 where: short stacking energy: -101.840 Base-Backbone interact. energy: -0.224 local terms energy: -103.492319 where: bonds (distance) C4'-P energy: -13.934 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -27.205 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -477.334190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.334190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.728788 (E_RNA) where: Base-Base interactions energy: -324.778 where: short stacking energy: -149.927 Base-Backbone interact. energy: -0.003 local terms energy: -153.947290 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -46.509 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -462.274661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.274661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.467092 (E_RNA) where: Base-Base interactions energy: -317.405 where: short stacking energy: -135.855 Base-Backbone interact. energy: -0.111 local terms energy: -144.950299 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -39.876 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: 8 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -455.282131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.282131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.525278 (E_RNA) where: Base-Base interactions energy: -307.706 where: short stacking energy: -141.836 Base-Backbone interact. energy: 0.098 local terms energy: -149.917058 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -45.516 Dist. restrs. and SS energy: 2.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -432.180079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.180079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.736976 (E_RNA) where: Base-Base interactions energy: -303.210 where: short stacking energy: -138.810 Base-Backbone interact. energy: -0.306 local terms energy: -129.220869 where: bonds (distance) C4'-P energy: -15.264 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -40.707 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: 5, replica: 3 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -418.653096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.653096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.096664 (E_RNA) where: Base-Base interactions energy: -275.430 where: short stacking energy: -129.825 Base-Backbone interact. energy: -0.001 local terms energy: -143.665862 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -43.913 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: 6, replica: 10 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -439.769487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.769487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.127735 (E_RNA) where: Base-Base interactions energy: -293.108 where: short stacking energy: -127.954 Base-Backbone interact. energy: -0.095 local terms energy: -147.925216 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -42.220 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -423.774751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.774751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.775783 (E_RNA) where: Base-Base interactions energy: -286.599 where: short stacking energy: -128.312 Base-Backbone interact. energy: -0.696 local terms energy: -136.480415 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -36.361 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -381.851944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.851944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.231589 (E_RNA) where: Base-Base interactions energy: -262.341 where: short stacking energy: -109.686 Base-Backbone interact. energy: -0.525 local terms energy: -119.365795 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -30.845 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -369.830466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.830466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.025064 (E_RNA) where: Base-Base interactions energy: -241.855 where: short stacking energy: -114.055 Base-Backbone interact. energy: -0.376 local terms energy: -129.794379 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -36.073 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -371.950869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.950869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.475731 (E_RNA) where: Base-Base interactions energy: -258.235 where: short stacking energy: -116.388 Base-Backbone interact. energy: 1.777 local terms energy: -116.018227 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -34.749 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -475.947541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.947541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.359031 (E_RNA) where: Base-Base interactions energy: -322.402 where: short stacking energy: -149.420 Base-Backbone interact. energy: -0.128 local terms energy: -154.828566 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -43.466 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -459.483105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.483105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.581611 (E_RNA) where: Base-Base interactions energy: -314.054 where: short stacking energy: -144.975 Base-Backbone interact. energy: -0.011 local terms energy: -145.516686 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -44.920 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -441.193981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.193981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.365178 (E_RNA) where: Base-Base interactions energy: -298.580 where: short stacking energy: -138.841 Base-Backbone interact. energy: -0.174 local terms energy: -142.611473 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -42.381 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -446.328839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.328839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.443012 (E_RNA) where: Base-Base interactions energy: -297.809 where: short stacking energy: -130.380 Base-Backbone interact. energy: -0.181 local terms energy: -148.452512 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -41.469 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: 5, replica: 3 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -428.121385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.121385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.506258 (E_RNA) where: Base-Base interactions energy: -289.130 where: short stacking energy: -140.648 Base-Backbone interact. energy: -0.640 local terms energy: -138.736720 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -42.232 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: 6, replica: 9 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -416.870975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.870975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.048740 (E_RNA) where: Base-Base interactions energy: -283.386 where: short stacking energy: -124.446 Base-Backbone interact. energy: -0.008 local terms energy: -133.654756 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -38.536 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -431.645622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.645622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.034521 (E_RNA) where: Base-Base interactions energy: -291.302 where: short stacking energy: -139.880 Base-Backbone interact. energy: -0.512 local terms energy: -140.219931 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -44.125 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -378.067810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.067810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.990406 (E_RNA) where: Base-Base interactions energy: -261.362 where: short stacking energy: -121.698 Base-Backbone interact. energy: 1.086 local terms energy: -118.713985 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -15.151 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -35.100 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: 9, replica: 2 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -380.485473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.485473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.651724 (E_RNA) where: Base-Base interactions energy: -253.475 where: short stacking energy: -119.538 Base-Backbone interact. energy: -0.049 local terms energy: -128.127560 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -33.240 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: 10, replica: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -354.544424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.544424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.755105 (E_RNA) where: Base-Base interactions energy: -249.865 where: short stacking energy: -117.652 Base-Backbone interact. energy: -0.312 local terms energy: -104.578162 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -33.343 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -473.194153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.194153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.507641 (E_RNA) where: Base-Base interactions energy: -318.403 where: short stacking energy: -143.126 Base-Backbone interact. energy: -0.012 local terms energy: -156.092728 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -43.648 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -465.488519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.488519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.621876 (E_RNA) where: Base-Base interactions energy: -315.521 where: short stacking energy: -146.892 Base-Backbone interact. energy: -0.289 local terms energy: -149.811976 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -44.548 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -464.786227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.786227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.222421 (E_RNA) where: Base-Base interactions energy: -322.022 where: short stacking energy: -137.318 Base-Backbone interact. energy: -0.192 local terms energy: -143.007932 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -37.498 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: 4, replica: 1 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -458.065256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.065256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.260806 (E_RNA) where: Base-Base interactions energy: -308.307 where: short stacking energy: -139.287 Base-Backbone interact. energy: -0.005 local terms energy: -149.948942 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -43.311 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: 108 Temperature: 1.100000 Total energy: -422.066282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.066282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.300728 (E_RNA) where: Base-Base interactions energy: -275.773 where: short stacking energy: -134.021 Base-Backbone interact. energy: -0.561 local terms energy: -145.967287 where: bonds (distance) C4'-P energy: -29.519 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -40.961 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: 108 Temperature: 1.150000 Total energy: -417.458371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.458371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.848917 (E_RNA) where: Base-Base interactions energy: -282.082 where: short stacking energy: -130.252 Base-Backbone interact. energy: -0.476 local terms energy: -135.290226 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -43.054 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: 5 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -381.511296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.511296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.962007 (E_RNA) where: Base-Base interactions energy: -260.830 where: short stacking energy: -131.598 Base-Backbone interact. energy: -0.169 local terms energy: -120.962824 where: bonds (distance) C4'-P energy: -13.296 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -37.985 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: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -377.069490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.069490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.408684 (E_RNA) where: Base-Base interactions energy: -251.093 where: short stacking energy: -120.085 Base-Backbone interact. energy: -0.374 local terms energy: -125.941831 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -32.637 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: 6 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -381.020340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.020340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.309906 (E_RNA) where: Base-Base interactions energy: -256.211 where: short stacking energy: -107.376 Base-Backbone interact. energy: -0.403 local terms energy: -124.696154 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -27.920 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -380.528574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.528574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.710167 (E_RNA) where: Base-Base interactions energy: -266.466 where: short stacking energy: -103.514 Base-Backbone interact. energy: -0.248 local terms energy: -113.996900 where: bonds (distance) C4'-P energy: -12.693 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -37.028 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: 4 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -463.669836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.669836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.564647 (E_RNA) where: Base-Base interactions energy: -317.880 where: short stacking energy: -138.295 Base-Backbone interact. energy: -0.064 local terms energy: -147.620821 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -42.735 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -471.814647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.814647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.285249 (E_RNA) where: Base-Base interactions energy: -322.034 where: short stacking energy: -143.012 Base-Backbone interact. energy: 0.911 local terms energy: -151.162224 where: bonds (distance) C4'-P energy: -29.921 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -39.715 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: 3, replica: 8 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -452.049570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.049570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.332054 (E_RNA) where: Base-Base interactions energy: -307.501 where: short stacking energy: -153.086 Base-Backbone interact. energy: -0.001 local terms energy: -144.830312 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -42.587 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -439.052042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.052042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.735931 (E_RNA) where: Base-Base interactions energy: -292.768 where: short stacking energy: -140.614 Base-Backbone interact. energy: -0.017 local terms energy: -146.950923 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -44.616 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: 5, replica: 9 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -432.866792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.866792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.115731 (E_RNA) where: Base-Base interactions energy: -295.505 where: short stacking energy: -129.877 Base-Backbone interact. energy: -0.389 local terms energy: -138.221713 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -37.142 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: 6, replica: 3 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -435.661022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.661022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.936253 (E_RNA) where: Base-Base interactions energy: -290.569 where: short stacking energy: -131.534 Base-Backbone interact. energy: -0.480 local terms energy: -144.887392 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -38.587 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: 5 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -371.753662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.753662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.136157 (E_RNA) where: Base-Base interactions energy: -242.736 where: short stacking energy: -122.038 Base-Backbone interact. energy: -0.128 local terms energy: -129.272002 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -33.141 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -370.561425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.561425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.662803 (E_RNA) where: Base-Base interactions energy: -251.049 where: short stacking energy: -109.049 Base-Backbone interact. energy: -0.865 local terms energy: -119.748522 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -29.351 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: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -347.231686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.231686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.627719 (E_RNA) where: Base-Base interactions energy: -233.282 where: short stacking energy: -107.261 Base-Backbone interact. energy: -0.570 local terms energy: -113.775348 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -30.306 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: 10, replica: 2 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -393.463235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.463235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.703930 (E_RNA) where: Base-Base interactions energy: -270.502 where: short stacking energy: -114.593 Base-Backbone interact. energy: -0.632 local terms energy: -122.569930 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -35.728 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: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -472.002315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.002315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.040568 (E_RNA) where: Base-Base interactions energy: -323.051 where: short stacking energy: -135.787 Base-Backbone interact. energy: -0.375 local terms energy: -148.614923 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -33.172 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -39.996 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -457.427798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.427798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.549479 (E_RNA) where: Base-Base interactions energy: -321.397 where: short stacking energy: -132.076 Base-Backbone interact. energy: -1.129 local terms energy: -135.023748 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -39.520 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: 1 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -448.643281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.643281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.038715 (E_RNA) where: Base-Base interactions energy: -301.412 where: short stacking energy: -147.839 Base-Backbone interact. energy: -0.008 local terms energy: -147.618893 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -45.739 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: 4, replica: 8 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -442.764630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.764630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.198046 (E_RNA) where: Base-Base interactions energy: -308.062 where: short stacking energy: -144.692 Base-Backbone interact. energy: -0.002 local terms energy: -135.134510 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -41.257 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: 5, replica: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -446.209497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.209497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.528596 (E_RNA) where: Base-Base interactions energy: -302.847 where: short stacking energy: -141.004 Base-Backbone interact. energy: 2.874 local terms energy: -147.555950 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -42.413 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: 6, replica: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -436.938677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.938677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.055631 (E_RNA) where: Base-Base interactions energy: -297.582 where: short stacking energy: -139.392 Base-Backbone interact. energy: -0.021 local terms energy: -139.453106 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -41.777 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: 5 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -396.939671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.939671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.677090 (E_RNA) where: Base-Base interactions energy: -269.332 where: short stacking energy: -132.966 Base-Backbone interact. energy: -0.028 local terms energy: -129.317064 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -44.110 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -375.587254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.587254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.454208 (E_RNA) where: Base-Base interactions energy: -244.145 where: short stacking energy: -118.571 Base-Backbone interact. energy: -0.809 local terms energy: -131.500015 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -35.243 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: 9, replica: 2 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -366.155590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.155590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.315203 (E_RNA) where: Base-Base interactions energy: -260.168 where: short stacking energy: -113.467 Base-Backbone interact. energy: -0.161 local terms energy: -105.986406 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -29.545 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: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -346.614971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.614971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.963802 (E_RNA) where: Base-Base interactions energy: -230.016 where: short stacking energy: -91.197 Base-Backbone interact. energy: -0.554 local terms energy: -116.393774 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -27.560 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -469.776990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.776990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.885708 (E_RNA) where: Base-Base interactions energy: -329.811 where: short stacking energy: -138.868 Base-Backbone interact. energy: -0.292 local terms energy: -139.782768 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -37.801 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -454.394575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.394575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.655572 (E_RNA) where: Base-Base interactions energy: -301.522 where: short stacking energy: -130.236 Base-Backbone interact. energy: -0.318 local terms energy: -152.816098 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -32.341 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -44.746 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -459.574398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.574398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.604282 (E_RNA) where: Base-Base interactions energy: -314.123 where: short stacking energy: -140.367 Base-Backbone interact. energy: -0.586 local terms energy: -146.894600 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -45.237 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: 3 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -446.540836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.540836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.003306 (E_RNA) where: Base-Base interactions energy: -300.082 where: short stacking energy: -147.853 Base-Backbone interact. energy: -0.420 local terms energy: -146.500638 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -44.132 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -437.352955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.352955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.699384 (E_RNA) where: Base-Base interactions energy: -304.187 where: short stacking energy: -137.359 Base-Backbone interact. energy: -0.017 local terms energy: -133.495348 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -38.496 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: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -425.343508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.343508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.569690 (E_RNA) where: Base-Base interactions energy: -286.744 where: short stacking energy: -136.432 Base-Backbone interact. energy: -1.089 local terms energy: -137.737131 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -41.619 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -405.903694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.903694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.929612 (E_RNA) where: Base-Base interactions energy: -272.306 where: short stacking energy: -129.351 Base-Backbone interact. energy: -0.177 local terms energy: -134.447135 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -37.114 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: 8, replica: 2 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -360.992819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.992819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.407523 (E_RNA) where: Base-Base interactions energy: -241.339 where: short stacking energy: -113.047 Base-Backbone interact. energy: -0.215 local terms energy: -119.853083 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -31.577 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: 9, replica: 6 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -361.051288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.051288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.638928 (E_RNA) where: Base-Base interactions energy: -251.336 where: short stacking energy: -112.617 Base-Backbone interact. energy: 1.268 local terms energy: -111.570704 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -19.121 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -30.933 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -343.501787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.501787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.738566 (E_RNA) where: Base-Base interactions energy: -221.810 where: short stacking energy: -106.307 Base-Backbone interact. energy: -0.271 local terms energy: -122.658057 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -22.374 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -32.190 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: 4 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -470.111321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.111321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.403611 (E_RNA) where: Base-Base interactions energy: -323.284 where: short stacking energy: -146.549 Base-Backbone interact. energy: -0.121 local terms energy: -146.998027 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -40.720 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: 2, replica: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -458.435132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.435132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.981551 (E_RNA) where: Base-Base interactions energy: -318.364 where: short stacking energy: -127.788 Base-Backbone interact. energy: -2.606 local terms energy: -138.011280 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -37.418 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: 3, replica: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -444.838060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.838060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.872902 (E_RNA) where: Base-Base interactions energy: -303.670 where: short stacking energy: -138.630 Base-Backbone interact. energy: 3.284 local terms energy: -144.487587 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -41.433 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -450.232093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.232093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.410121 (E_RNA) where: Base-Base interactions energy: -308.782 where: short stacking energy: -151.327 Base-Backbone interact. energy: -0.676 local terms energy: -140.951926 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -46.838 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: 112 Temperature: 1.100000 Total energy: -433.895977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.895977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.814398 (E_RNA) where: Base-Base interactions energy: -292.767 where: short stacking energy: -122.901 Base-Backbone interact. energy: -1.054 local terms energy: -141.994051 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -39.804 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: 6, replica: 9 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -429.788342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.788342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.173830 (E_RNA) where: Base-Base interactions energy: -303.006 where: short stacking energy: -130.023 Base-Backbone interact. energy: -0.133 local terms energy: -128.035148 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -39.670 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -397.820237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.820237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.947067 (E_RNA) where: Base-Base interactions energy: -277.223 where: short stacking energy: -117.758 Base-Backbone interact. energy: 0.119 local terms energy: -120.842207 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -33.349 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: 8, replica: 2 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -371.791693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.791693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.002248 (E_RNA) where: Base-Base interactions energy: -250.750 where: short stacking energy: -117.221 Base-Backbone interact. energy: -0.187 local terms energy: -121.065122 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -34.637 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -389.023396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.023396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.513814 (E_RNA) where: Base-Base interactions energy: -260.232 where: short stacking energy: -112.399 Base-Backbone interact. energy: -0.104 local terms energy: -129.177008 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -35.486 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: 10, replica: 6 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -354.906329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.906329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.830939 (E_RNA) where: Base-Base interactions energy: -245.655 where: short stacking energy: -106.702 Base-Backbone interact. energy: -0.396 local terms energy: -109.779536 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -24.252 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -461.792421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.792421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.756051 (E_RNA) where: Base-Base interactions energy: -315.079 where: short stacking energy: -146.878 Base-Backbone interact. energy: -0.753 local terms energy: -146.924142 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -45.793 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: 2, replica: 7 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -467.835731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.835731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.126087 (E_RNA) where: Base-Base interactions energy: -315.421 where: short stacking energy: -140.106 Base-Backbone interact. energy: -1.023 local terms energy: -151.681802 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -45.963 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: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -457.769925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.769925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.191723 (E_RNA) where: Base-Base interactions energy: -311.761 where: short stacking energy: -140.764 Base-Backbone interact. energy: -0.140 local terms energy: -146.290060 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -41.794 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: 4, replica: 3 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -459.422551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.422551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.527502 (E_RNA) where: Base-Base interactions energy: -305.134 where: short stacking energy: -149.699 Base-Backbone interact. energy: -0.606 local terms energy: -153.787781 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -46.595 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -436.361234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.361234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.731698 (E_RNA) where: Base-Base interactions energy: -296.199 where: short stacking energy: -132.982 Base-Backbone interact. energy: -0.796 local terms energy: -139.737197 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -45.684 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: 9 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -415.098602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.098602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.559383 (E_RNA) where: Base-Base interactions energy: -285.191 where: short stacking energy: -131.287 Base-Backbone interact. energy: -0.074 local terms energy: -131.294575 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -37.583 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -410.943931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.943931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.415960 (E_RNA) where: Base-Base interactions energy: -275.700 where: short stacking energy: -125.445 Base-Backbone interact. energy: -0.186 local terms energy: -137.529440 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -43.494 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -358.814891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.814891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.020885 (E_RNA) where: Base-Base interactions energy: -236.014 where: short stacking energy: -98.829 Base-Backbone interact. energy: -0.734 local terms energy: -122.272936 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -29.722 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -368.861337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.861337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.763164 (E_RNA) where: Base-Base interactions energy: -253.796 where: short stacking energy: -108.894 Base-Backbone interact. energy: 0.134 local terms energy: -118.101848 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -15.598 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -32.637 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -349.835884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.835884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.103028 (E_RNA) where: Base-Base interactions energy: -244.192 where: short stacking energy: -116.279 Base-Backbone interact. energy: -0.994 local terms energy: -104.917012 where: bonds (distance) C4'-P energy: -11.793 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -1.811 tors. eta vs tors. theta energy: -37.889 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: 1, replica: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -478.585451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.585451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.805049 (E_RNA) where: Base-Base interactions energy: -323.837 where: short stacking energy: -141.741 Base-Backbone interact. energy: -0.742 local terms energy: -154.226001 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -43.440 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: 114 Temperature: 0.950000 Total energy: -462.730133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.730133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.839202 (E_RNA) where: Base-Base interactions energy: -309.765 where: short stacking energy: -150.473 Base-Backbone interact. energy: -0.324 local terms energy: -152.750484 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -45.949 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: 3, replica: 3 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -460.613171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.613171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.705719 (E_RNA) where: Base-Base interactions energy: -316.383 where: short stacking energy: -134.970 Base-Backbone interact. energy: -0.926 local terms energy: -143.397514 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -33.744 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -38.255 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -444.602408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.602408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.802363 (E_RNA) where: Base-Base interactions energy: -304.373 where: short stacking energy: -142.881 Base-Backbone interact. energy: -0.042 local terms energy: -140.387297 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -43.069 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -446.863684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.863684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.063931 (E_RNA) where: Base-Base interactions energy: -300.941 where: short stacking energy: -139.420 Base-Backbone interact. energy: -0.043 local terms energy: -146.079346 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -42.587 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: 9 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -386.165143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.165143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.199118 (E_RNA) where: Base-Base interactions energy: -263.366 where: short stacking energy: -116.076 Base-Backbone interact. energy: 0.835 local terms energy: -124.667909 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -29.269 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: 7, replica: 10 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -370.935643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.935643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.043612 (E_RNA) where: Base-Base interactions energy: -252.884 where: short stacking energy: -109.948 Base-Backbone interact. energy: 0.831 local terms energy: -118.990793 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -19.651 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -27.307 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: 5 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -370.542348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.542348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.883071 (E_RNA) where: Base-Base interactions energy: -251.918 where: short stacking energy: -109.272 Base-Backbone interact. energy: -0.047 local terms energy: -118.917896 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -28.810 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -386.644639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.644639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.940308 (E_RNA) where: Base-Base interactions energy: -260.940 where: short stacking energy: -122.245 Base-Backbone interact. energy: -0.392 local terms energy: -125.607732 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -37.304 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -347.023279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.023279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.538911 (E_RNA) where: Base-Base interactions energy: -245.578 where: short stacking energy: -116.292 Base-Backbone interact. energy: -0.141 local terms energy: -102.819828 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -15.546 flat angles C4'-P-C4' energy: -18.693 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -33.493 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -485.077798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.077798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.226946 (E_RNA) where: Base-Base interactions energy: -325.731 where: short stacking energy: -145.276 Base-Backbone interact. energy: 0.055 local terms energy: -159.550835 where: bonds (distance) C4'-P energy: -31.884 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -45.325 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: 3 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -459.953287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.953287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.123699 (E_RNA) where: Base-Base interactions energy: -321.919 where: short stacking energy: -141.406 Base-Backbone interact. energy: -0.336 local terms energy: -137.868545 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -37.682 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -456.302168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.302168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.885521 (E_RNA) where: Base-Base interactions energy: -309.614 where: short stacking energy: -142.707 Base-Backbone interact. energy: -0.016 local terms energy: -149.255247 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -47.192 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -450.328115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.328115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.836626 (E_RNA) where: Base-Base interactions energy: -299.805 where: short stacking energy: -142.893 Base-Backbone interact. energy: -0.004 local terms energy: -151.028044 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -42.921 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: 5, replica: 8 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -433.317163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.317163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.517739 (E_RNA) where: Base-Base interactions energy: -289.949 where: short stacking energy: -136.332 Base-Backbone interact. energy: -0.242 local terms energy: -143.326822 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -44.692 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: 9 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -425.692363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.692363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.378237 (E_RNA) where: Base-Base interactions energy: -295.686 where: short stacking energy: -127.415 Base-Backbone interact. energy: -1.314 local terms energy: -129.377427 where: bonds (distance) C4'-P energy: -29.371 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -35.014 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: 7, replica: 10 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -386.610818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.610818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.166566 (E_RNA) where: Base-Base interactions energy: -252.895 where: short stacking energy: -125.149 Base-Backbone interact. energy: -0.139 local terms energy: -134.132150 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -35.536 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -386.706121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.706121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.135427 (E_RNA) where: Base-Base interactions energy: -259.887 where: short stacking energy: -126.353 Base-Backbone interact. energy: -0.620 local terms energy: -127.627849 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -11.498 tors. eta vs tors. theta energy: -37.535 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: 5 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -351.730665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.730665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.942037 (E_RNA) where: Base-Base interactions energy: -228.334 where: short stacking energy: -111.419 Base-Backbone interact. energy: -0.376 local terms energy: -123.232083 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -28.772 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -350.857997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.857997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.149593 (E_RNA) where: Base-Base interactions energy: -231.710 where: short stacking energy: -114.959 Base-Backbone interact. energy: 0.028 local terms energy: -119.467904 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -32.250 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: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -477.295435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.295435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.564088 (E_RNA) where: Base-Base interactions energy: -315.593 where: short stacking energy: -143.868 Base-Backbone interact. energy: -0.675 local terms energy: -161.295734 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -32.334 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -46.315 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: 2, replica: 3 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -454.745430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.745430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.197770 (E_RNA) where: Base-Base interactions energy: -318.667 where: short stacking energy: -127.230 Base-Backbone interact. energy: -0.282 local terms energy: -137.248649 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -35.368 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -460.121528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.121528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.280651 (E_RNA) where: Base-Base interactions energy: -317.178 where: short stacking energy: -139.902 Base-Backbone interact. energy: -0.394 local terms energy: -143.708793 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -41.054 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: 4, replica: 1 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -457.481663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.481663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.770837 (E_RNA) where: Base-Base interactions energy: -312.182 where: short stacking energy: -136.610 Base-Backbone interact. energy: -0.507 local terms energy: -145.081562 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -33.075 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -45.291 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: 5, replica: 9 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -433.249177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.249177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.509481 (E_RNA) where: Base-Base interactions energy: -301.144 where: short stacking energy: -120.921 Base-Backbone interact. energy: -0.796 local terms energy: -131.570161 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -34.797 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: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -428.599776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.599776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.792662 (E_RNA) where: Base-Base interactions energy: -289.864 where: short stacking energy: -137.824 Base-Backbone interact. energy: -0.613 local terms energy: -138.316318 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -43.222 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: 6 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -403.606976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.606976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.347172 (E_RNA) where: Base-Base interactions energy: -283.080 where: short stacking energy: -124.862 Base-Backbone interact. energy: -0.604 local terms energy: -121.662629 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -40.389 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -363.436742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.436742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.469867 (E_RNA) where: Base-Base interactions energy: -250.937 where: short stacking energy: -117.958 Base-Backbone interact. energy: -0.718 local terms energy: -112.814047 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -11.185 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -33.925 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -356.411136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.411136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.825073 (E_RNA) where: Base-Base interactions energy: -243.520 where: short stacking energy: -112.797 Base-Backbone interact. energy: -0.019 local terms energy: -113.286834 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -26.414 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: 10, replica: 2 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -378.358370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.358370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.623598 (E_RNA) where: Base-Base interactions energy: -251.547 where: short stacking energy: -112.325 Base-Backbone interact. energy: -0.123 local terms energy: -126.953643 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -35.113 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: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -478.155089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.155089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.209559 (E_RNA) where: Base-Base interactions energy: -320.279 where: short stacking energy: -142.263 Base-Backbone interact. energy: -0.368 local terms energy: -157.562446 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -43.391 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -465.008919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.008919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.043438 (E_RNA) where: Base-Base interactions energy: -321.321 where: short stacking energy: -146.952 Base-Backbone interact. energy: -0.004 local terms energy: -145.718719 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -44.601 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -450.134647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.134647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.482009 (E_RNA) where: Base-Base interactions energy: -304.333 where: short stacking energy: -138.075 Base-Backbone interact. energy: -0.168 local terms energy: -147.980795 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -40.251 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -444.902223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.902223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.196865 (E_RNA) where: Base-Base interactions energy: -298.950 where: short stacking energy: -135.968 Base-Backbone interact. energy: -0.071 local terms energy: -147.176196 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -45.997 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: 5, replica: 9 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -436.174280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.174280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.240383 (E_RNA) where: Base-Base interactions energy: -302.965 where: short stacking energy: -120.617 Base-Backbone interact. energy: -0.554 local terms energy: -132.721599 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -32.708 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -412.217899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.217899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.495690 (E_RNA) where: Base-Base interactions energy: -286.492 where: short stacking energy: -126.540 Base-Backbone interact. energy: -0.279 local terms energy: -125.724522 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -34.738 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: 7, replica: 6 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -394.179179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.179179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.352717 (E_RNA) where: Base-Base interactions energy: -264.599 where: short stacking energy: -124.768 Base-Backbone interact. energy: -0.394 local terms energy: -129.359315 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -37.886 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -371.420747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.420747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.574403 (E_RNA) where: Base-Base interactions energy: -248.225 where: short stacking energy: -117.708 Base-Backbone interact. energy: -0.109 local terms energy: -123.240152 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -22.749 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -33.529 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: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -379.032608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.032608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.887678 (E_RNA) where: Base-Base interactions energy: -257.155 where: short stacking energy: -118.268 Base-Backbone interact. energy: -0.156 local terms energy: -122.576641 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -34.830 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -336.218895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.218895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.583940 (E_RNA) where: Base-Base interactions energy: -229.605 where: short stacking energy: -95.885 Base-Backbone interact. energy: -0.176 local terms energy: -106.802503 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -26.259 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -479.158136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.158136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.520507 (E_RNA) where: Base-Base interactions energy: -331.458 where: short stacking energy: -151.607 Base-Backbone interact. energy: -0.458 local terms energy: -148.603935 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -45.228 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: 2, replica: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -455.497474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.497474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.703309 (E_RNA) where: Base-Base interactions energy: -306.429 where: short stacking energy: -150.412 Base-Backbone interact. energy: -0.513 local terms energy: -148.761294 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -45.111 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: 1 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -458.620438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.620438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.708138 (E_RNA) where: Base-Base interactions energy: -307.570 where: short stacking energy: -147.385 Base-Backbone interact. energy: -0.625 local terms energy: -150.512828 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -34.880 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -47.299 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -435.994208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.994208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.424277 (E_RNA) where: Base-Base interactions energy: -289.284 where: short stacking energy: -135.480 Base-Backbone interact. energy: -0.705 local terms energy: -146.435743 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -41.786 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -429.232145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.232145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.460151 (E_RNA) where: Base-Base interactions energy: -285.294 where: short stacking energy: -123.459 Base-Backbone interact. energy: -0.029 local terms energy: -144.137012 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -38.923 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -427.739963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.739963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.943160 (E_RNA) where: Base-Base interactions energy: -307.221 where: short stacking energy: -131.056 Base-Backbone interact. energy: -0.102 local terms energy: -120.620598 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -15.208 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -38.777 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -395.576996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.576996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.929870 (E_RNA) where: Base-Base interactions energy: -278.829 where: short stacking energy: -121.036 Base-Backbone interact. energy: -0.630 local terms energy: -116.470719 where: bonds (distance) C4'-P energy: -14.856 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -8.136 tors. eta vs tors. theta energy: -37.068 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -382.103751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.103751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.191207 (E_RNA) where: Base-Base interactions energy: -257.994 where: short stacking energy: -132.346 Base-Backbone interact. energy: -0.011 local terms energy: -124.185946 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -33.998 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -394.596172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.596172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.769730 (E_RNA) where: Base-Base interactions energy: -273.536 where: short stacking energy: -122.252 Base-Backbone interact. energy: -0.311 local terms energy: -120.922260 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -29.997 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: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -380.151555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.151555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.609792 (E_RNA) where: Base-Base interactions energy: -255.313 where: short stacking energy: -124.069 Base-Backbone interact. energy: -0.269 local terms energy: -125.027820 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -37.632 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -479.291198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.291198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.909308 (E_RNA) where: Base-Base interactions energy: -330.372 where: short stacking energy: -152.446 Base-Backbone interact. energy: -0.407 local terms energy: -151.130547 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -47.014 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: 2, replica: 1 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -447.010579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.010579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.168187 (E_RNA) where: Base-Base interactions energy: -314.889 where: short stacking energy: -140.124 Base-Backbone interact. energy: -0.157 local terms energy: -132.121643 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -37.574 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: 7 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -459.380176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.380176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.259580 (E_RNA) where: Base-Base interactions energy: -314.290 where: short stacking energy: -136.983 Base-Backbone interact. energy: -0.188 local terms energy: -146.781460 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -42.251 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -444.083541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.083541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.297966 (E_RNA) where: Base-Base interactions energy: -310.280 where: short stacking energy: -127.466 Base-Backbone interact. energy: -0.049 local terms energy: -133.968436 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -38.933 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -413.624653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.624653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.791625 (E_RNA) where: Base-Base interactions energy: -278.842 where: short stacking energy: -125.480 Base-Backbone interact. energy: -0.140 local terms energy: -134.810360 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -41.736 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: 6, replica: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -383.715444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.715444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.869883 (E_RNA) where: Base-Base interactions energy: -256.595 where: short stacking energy: -127.477 Base-Backbone interact. energy: 0.443 local terms energy: -127.717635 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -33.705 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -401.641165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.641165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.106149 (E_RNA) where: Base-Base interactions energy: -272.156 where: short stacking energy: -121.808 Base-Backbone interact. energy: -0.843 local terms energy: -129.106687 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -38.800 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: 8, replica: 2 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -372.290024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.290024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.581243 (E_RNA) where: Base-Base interactions energy: -257.352 where: short stacking energy: -120.482 Base-Backbone interact. energy: -0.335 local terms energy: -114.894157 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -12.215 tors. eta vs tors. theta energy: -35.729 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -356.215931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.215931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.392333 (E_RNA) where: Base-Base interactions energy: -235.650 where: short stacking energy: -106.648 Base-Backbone interact. energy: -0.373 local terms energy: -120.369360 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -32.650 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: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -377.384362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.384362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.670568 (E_RNA) where: Base-Base interactions energy: -271.133 where: short stacking energy: -115.340 Base-Backbone interact. energy: -0.432 local terms energy: -109.105731 where: bonds (distance) C4'-P energy: -10.687 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -34.182 Dist. restrs. and SS energy: 3.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -473.023635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.023635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.207289 (E_RNA) where: Base-Base interactions energy: -320.824 where: short stacking energy: -145.041 Base-Backbone interact. energy: -0.573 local terms energy: -152.810415 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -44.755 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -453.746216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.746216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.080915 (E_RNA) where: Base-Base interactions energy: -314.607 where: short stacking energy: -139.578 Base-Backbone interact. energy: -0.394 local terms energy: -139.079833 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -36.628 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: 120 Temperature: 1.000000 Total energy: -467.053428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.053428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.237096 (E_RNA) where: Base-Base interactions energy: -327.824 where: short stacking energy: -142.744 Base-Backbone interact. energy: 0.993 local terms energy: -140.406206 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -40.529 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: 7 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -431.500385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.500385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.136996 (E_RNA) where: Base-Base interactions energy: -313.081 where: short stacking energy: -128.213 Base-Backbone interact. energy: -0.656 local terms energy: -118.400610 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -37.904 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: 5, replica: 8 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -419.787532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.787532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.585962 (E_RNA) where: Base-Base interactions energy: -284.619 where: short stacking energy: -126.238 Base-Backbone interact. energy: -0.590 local terms energy: -135.377054 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -37.548 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -396.361833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.361833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.671199 (E_RNA) where: Base-Base interactions energy: -271.499 where: short stacking energy: -115.532 Base-Backbone interact. energy: -0.172 local terms energy: -124.999837 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -33.811 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -395.378827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.378827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.811893 (E_RNA) where: Base-Base interactions energy: -273.003 where: short stacking energy: -137.219 Base-Backbone interact. energy: -0.352 local terms energy: -122.457456 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -39.427 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: 120 Temperature: 1.250000 Total energy: -372.120766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.120766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.205123 (E_RNA) where: Base-Base interactions energy: -247.331 where: short stacking energy: -114.009 Base-Backbone interact. energy: -0.215 local terms energy: -124.659708 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -36.613 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: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -350.095129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.095129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.675593 (E_RNA) where: Base-Base interactions energy: -229.714 where: short stacking energy: -104.280 Base-Backbone interact. energy: -0.191 local terms energy: -120.770637 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -30.597 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -347.541166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.541166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.915480 (E_RNA) where: Base-Base interactions energy: -239.947 where: short stacking energy: -118.509 Base-Backbone interact. energy: -0.084 local terms energy: -107.884336 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -18.236 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -27.977 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: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -473.135888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.135888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.725225 (E_RNA) where: Base-Base interactions energy: -319.793 where: short stacking energy: -141.311 Base-Backbone interact. energy: -0.106 local terms energy: -155.826786 where: bonds (distance) C4'-P energy: -32.038 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -48.829 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: 3 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -467.376994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.376994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.615816 (E_RNA) where: Base-Base interactions energy: -332.432 where: short stacking energy: -141.853 Base-Backbone interact. energy: -0.278 local terms energy: -134.905773 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -39.006 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -445.260551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.260551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.349436 (E_RNA) where: Base-Base interactions energy: -304.063 where: short stacking energy: -132.817 Base-Backbone interact. energy: 0.668 local terms energy: -141.954435 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -38.193 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -422.838059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.838059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.130666 (E_RNA) where: Base-Base interactions energy: -285.469 where: short stacking energy: -132.203 Base-Backbone interact. energy: -0.031 local terms energy: -137.630607 where: bonds (distance) C4'-P energy: -30.377 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -36.645 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -436.121927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.121927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.662609 (E_RNA) where: Base-Base interactions energy: -292.124 where: short stacking energy: -126.486 Base-Backbone interact. energy: -0.610 local terms energy: -143.928678 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -35.949 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: 6, replica: 2 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -433.162887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.162887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.348938 (E_RNA) where: Base-Base interactions energy: -294.421 where: short stacking energy: -135.143 Base-Backbone interact. energy: -0.411 local terms energy: -138.517665 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -45.677 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -374.219612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.219612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.632066 (E_RNA) where: Base-Base interactions energy: -260.944 where: short stacking energy: -113.691 Base-Backbone interact. energy: -0.367 local terms energy: -113.321439 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -33.689 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -381.164520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.164520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.527899 (E_RNA) where: Base-Base interactions energy: -264.978 where: short stacking energy: -115.965 Base-Backbone interact. energy: -0.121 local terms energy: -116.429355 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -13.777 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -36.766 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -354.226996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.226996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.685658 (E_RNA) where: Base-Base interactions energy: -242.704 where: short stacking energy: -127.963 Base-Backbone interact. energy: -0.604 local terms energy: -111.377874 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -30.579 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: 6 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -361.212934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.212934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.652971 (E_RNA) where: Base-Base interactions energy: -252.731 where: short stacking energy: -118.998 Base-Backbone interact. energy: -0.414 local terms energy: -108.508500 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -4.344 tors. eta vs tors. theta energy: -38.096 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: 1, replica: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -478.899346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.899346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.164954 (E_RNA) where: Base-Base interactions energy: -330.148 where: short stacking energy: -150.427 Base-Backbone interact. energy: -0.560 local terms energy: -148.457499 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -42.452 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: 2, replica: 4 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -457.446039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.446039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.645305 (E_RNA) where: Base-Base interactions energy: -308.595 where: short stacking energy: -143.484 Base-Backbone interact. energy: -0.002 local terms energy: -149.048178 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -44.861 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: 7 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -446.504399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.504399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.807454 (E_RNA) where: Base-Base interactions energy: -310.571 where: short stacking energy: -129.698 Base-Backbone interact. energy: 0.153 local terms energy: -136.389643 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -34.626 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: 4, replica: 1 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -449.658382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.658382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.461622 (E_RNA) where: Base-Base interactions energy: -315.635 where: short stacking energy: -132.090 Base-Backbone interact. energy: 0.526 local terms energy: -135.352329 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -33.840 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -435.804926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.804926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.877796 (E_RNA) where: Base-Base interactions energy: -298.173 where: short stacking energy: -139.186 Base-Backbone interact. energy: 0.814 local terms energy: -138.519761 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -41.224 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: 122 Temperature: 1.150000 Total energy: -431.004245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.004245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.240077 (E_RNA) where: Base-Base interactions energy: -300.855 where: short stacking energy: -128.871 Base-Backbone interact. energy: -0.621 local terms energy: -129.764111 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -34.144 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -401.276074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.276074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.271504 (E_RNA) where: Base-Base interactions energy: -268.152 where: short stacking energy: -127.672 Base-Backbone interact. energy: -0.127 local terms energy: -133.993166 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -36.423 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -368.674702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.674702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.519137 (E_RNA) where: Base-Base interactions energy: -232.458 where: short stacking energy: -111.293 Base-Backbone interact. energy: -0.154 local terms energy: -136.907456 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -30.741 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: 9, replica: 6 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -363.154257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.154257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.691741 (E_RNA) where: Base-Base interactions energy: -245.841 where: short stacking energy: -116.576 Base-Backbone interact. energy: -1.506 local terms energy: -116.344947 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -32.354 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -343.848372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.848372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.319985 (E_RNA) where: Base-Base interactions energy: -229.965 where: short stacking energy: -100.444 Base-Backbone interact. energy: -0.086 local terms energy: -114.269663 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -32.667 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -471.652502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.652502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.844694 (E_RNA) where: Base-Base interactions energy: -332.160 where: short stacking energy: -144.716 Base-Backbone interact. energy: 0.028 local terms energy: -139.711817 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -40.306 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -454.998082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.998082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.301441 (E_RNA) where: Base-Base interactions energy: -307.045 where: short stacking energy: -134.439 Base-Backbone interact. energy: -0.499 local terms energy: -147.757415 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -42.852 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -464.306732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.306732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.095407 (E_RNA) where: Base-Base interactions energy: -324.146 where: short stacking energy: -137.083 Base-Backbone interact. energy: 0.722 local terms energy: -141.671224 where: bonds (distance) C4'-P energy: -30.153 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -35.723 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: 4, replica: 2 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -450.485912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.485912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.836680 (E_RNA) where: Base-Base interactions energy: -306.936 where: short stacking energy: -137.533 Base-Backbone interact. energy: -0.240 local terms energy: -143.660107 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -41.316 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: 1 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -428.689494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.689494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.592302 (E_RNA) where: Base-Base interactions energy: -292.876 where: short stacking energy: -133.614 Base-Backbone interact. energy: -0.494 local terms energy: -137.222007 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -41.184 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: 6, replica: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -426.111450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.111450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.406156 (E_RNA) where: Base-Base interactions energy: -292.349 where: short stacking energy: -140.861 Base-Backbone interact. energy: -0.113 local terms energy: -133.944007 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -44.023 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: 7, replica: 10 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -410.843596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.843596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.097866 (E_RNA) where: Base-Base interactions energy: -281.472 where: short stacking energy: -127.831 Base-Backbone interact. energy: 0.076 local terms energy: -129.702181 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -37.478 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -369.155252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.155252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.403843 (E_RNA) where: Base-Base interactions energy: -249.692 where: short stacking energy: -115.694 Base-Backbone interact. energy: -0.643 local terms energy: -119.068013 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -34.510 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -344.022261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.022261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.552342 (E_RNA) where: Base-Base interactions energy: -238.786 where: short stacking energy: -109.727 Base-Backbone interact. energy: -1.282 local terms energy: -104.484745 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -13.453 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -27.976 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: 10, replica: 9 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -332.676162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.676162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.686185 (E_RNA) where: Base-Base interactions energy: -222.606 where: short stacking energy: -113.280 Base-Backbone interact. energy: 1.683 local terms energy: -114.763044 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -15.323 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -30.435 Dist. restrs. and SS energy: 3.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -473.814236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.814236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.962411 (E_RNA) where: Base-Base interactions energy: -327.061 where: short stacking energy: -145.093 Base-Backbone interact. energy: -0.186 local terms energy: -146.715102 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -41.242 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -454.007182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.007182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.096495 (E_RNA) where: Base-Base interactions energy: -308.166 where: short stacking energy: -139.063 Base-Backbone interact. energy: 0.124 local terms energy: -146.055212 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -42.534 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: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -455.185053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.185053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.802326 (E_RNA) where: Base-Base interactions energy: -311.932 where: short stacking energy: -137.641 Base-Backbone interact. energy: 0.185 local terms energy: -144.054752 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -35.200 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: 4, replica: 2 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -434.728286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.728286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.081276 (E_RNA) where: Base-Base interactions energy: -295.745 where: short stacking energy: -129.044 Base-Backbone interact. energy: -0.297 local terms energy: -139.038536 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -35.012 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -423.457215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.457215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.937447 (E_RNA) where: Base-Base interactions energy: -288.072 where: short stacking energy: -139.102 Base-Backbone interact. energy: -0.696 local terms energy: -135.168948 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -35.460 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -419.356438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.356438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.897569 (E_RNA) where: Base-Base interactions energy: -296.054 where: short stacking energy: -137.348 Base-Backbone interact. energy: -0.195 local terms energy: -124.648405 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -39.326 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -417.753294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.753294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.780983 (E_RNA) where: Base-Base interactions energy: -288.208 where: short stacking energy: -121.279 Base-Backbone interact. energy: -0.035 local terms energy: -129.537369 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -36.051 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -363.929330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.929330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.920735 (E_RNA) where: Base-Base interactions energy: -246.684 where: short stacking energy: -122.588 Base-Backbone interact. energy: -0.424 local terms energy: -118.812551 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -33.656 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -355.387005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.387005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.862238 (E_RNA) where: Base-Base interactions energy: -238.922 where: short stacking energy: -107.628 Base-Backbone interact. energy: -0.155 local terms energy: -117.785720 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -26.597 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: 10, replica: 6 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -354.684689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.684689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.493822 (E_RNA) where: Base-Base interactions energy: -235.097 where: short stacking energy: -117.034 Base-Backbone interact. energy: 1.547 local terms energy: -122.943559 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -31.940 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: 1, replica: 3 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -474.794781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.794781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.146792 (E_RNA) where: Base-Base interactions energy: -314.770 where: short stacking energy: -131.593 Base-Backbone interact. energy: -0.118 local terms energy: -160.258371 where: bonds (distance) C4'-P energy: -31.246 bonds (distance) P-C4' energy: -32.973 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -40.698 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -469.879365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.879365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.413886 (E_RNA) where: Base-Base interactions energy: -320.864 where: short stacking energy: -129.451 Base-Backbone interact. energy: -0.162 local terms energy: -149.387763 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -36.781 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: 3, replica: 4 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -460.412127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.412127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.527503 (E_RNA) where: Base-Base interactions energy: -308.906 where: short stacking energy: -139.667 Base-Backbone interact. energy: 0.088 local terms energy: -151.709122 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -46.674 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: 125 Temperature: 1.050000 Total energy: -431.128093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.128093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.711404 (E_RNA) where: Base-Base interactions energy: -284.414 where: short stacking energy: -136.824 Base-Backbone interact. energy: -0.071 local terms energy: -147.226862 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -42.770 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: 2 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -430.967525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.967525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.934218 (E_RNA) where: Base-Base interactions energy: -280.877 where: short stacking energy: -130.052 Base-Backbone interact. energy: -1.043 local terms energy: -151.014702 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -39.092 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -430.351947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.351947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.509580 (E_RNA) where: Base-Base interactions energy: -297.538 where: short stacking energy: -129.549 Base-Backbone interact. energy: -0.064 local terms energy: -132.907997 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -41.300 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: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -419.048913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.048913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.932422 (E_RNA) where: Base-Base interactions energy: -285.842 where: short stacking energy: -130.149 Base-Backbone interact. energy: -0.704 local terms energy: -134.386240 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -37.673 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -364.283131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.283131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.466222 (E_RNA) where: Base-Base interactions energy: -243.464 where: short stacking energy: -119.408 Base-Backbone interact. energy: -1.281 local terms energy: -119.721785 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -23.580 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -32.052 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -350.378379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.378379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.288328 (E_RNA) where: Base-Base interactions energy: -231.994 where: short stacking energy: -113.239 Base-Backbone interact. energy: -0.064 local terms energy: -119.230453 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -30.604 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: 10, replica: 6 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -353.558224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.558224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.993196 (E_RNA) where: Base-Base interactions energy: -231.658 where: short stacking energy: -114.843 Base-Backbone interact. energy: -0.164 local terms energy: -123.171320 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -31.667 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -481.568943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.568943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.684385 (E_RNA) where: Base-Base interactions energy: -328.872 where: short stacking energy: -143.783 Base-Backbone interact. energy: -0.422 local terms energy: -152.390473 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -32.053 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -39.212 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: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -465.132168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.132168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.132168 (E_RNA) where: Base-Base interactions energy: -328.565 where: short stacking energy: -134.172 Base-Backbone interact. energy: 0.279 local terms energy: -136.845457 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -36.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -455.901399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.901399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.686579 (E_RNA) where: Base-Base interactions energy: -310.941 where: short stacking energy: -129.207 Base-Backbone interact. energy: -0.309 local terms energy: -145.435763 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -39.489 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: 4, replica: 8 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -438.755692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.755692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.996806 (E_RNA) where: Base-Base interactions energy: -294.471 where: short stacking energy: -142.496 Base-Backbone interact. energy: -0.170 local terms energy: -144.356408 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -44.024 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -439.894185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.894185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.865082 (E_RNA) where: Base-Base interactions energy: -300.167 where: short stacking energy: -135.146 Base-Backbone interact. energy: -0.353 local terms energy: -141.344212 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -40.813 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -437.070409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.070409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.994540 (E_RNA) where: Base-Base interactions energy: -296.194 where: short stacking energy: -135.221 Base-Backbone interact. energy: -0.045 local terms energy: -142.754853 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -40.859 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -417.258498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.258498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.340887 (E_RNA) where: Base-Base interactions energy: -301.918 where: short stacking energy: -118.422 Base-Backbone interact. energy: -1.317 local terms energy: -114.105426 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -32.357 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: 5 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -360.711316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.711316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.057210 (E_RNA) where: Base-Base interactions energy: -238.182 where: short stacking energy: -114.262 Base-Backbone interact. energy: -0.026 local terms energy: -122.849107 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -32.625 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -354.541925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.541925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.693626 (E_RNA) where: Base-Base interactions energy: -239.872 where: short stacking energy: -109.308 Base-Backbone interact. energy: 0.068 local terms energy: -114.890321 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -31.171 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -350.550909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.550909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.142898 (E_RNA) where: Base-Base interactions energy: -241.909 where: short stacking energy: -105.450 Base-Backbone interact. energy: 0.004 local terms energy: -109.237300 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -25.593 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: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -468.845162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.845162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.272738 (E_RNA) where: Base-Base interactions energy: -331.241 where: short stacking energy: -131.079 Base-Backbone interact. energy: -0.255 local terms energy: -137.776880 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -36.295 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: 2, replica: 4 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -462.244460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.244460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.132671 (E_RNA) where: Base-Base interactions energy: -318.775 where: short stacking energy: -139.912 Base-Backbone interact. energy: -0.040 local terms energy: -144.317906 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -42.745 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: 3, replica: 7 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -454.837750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.837750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.953371 (E_RNA) where: Base-Base interactions energy: -319.770 where: short stacking energy: -127.934 Base-Backbone interact. energy: 0.723 local terms energy: -135.905697 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -36.866 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: 8 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -437.679802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.679802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.470274 (E_RNA) where: Base-Base interactions energy: -297.428 where: short stacking energy: -138.208 Base-Backbone interact. energy: -0.851 local terms energy: -140.192063 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -40.102 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: 5, replica: 1 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -437.124414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.124414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.437799 (E_RNA) where: Base-Base interactions energy: -301.022 where: short stacking energy: -147.615 Base-Backbone interact. energy: -0.585 local terms energy: -135.830709 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -43.000 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: 2 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -425.927392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.927392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.841827 (E_RNA) where: Base-Base interactions energy: -296.615 where: short stacking energy: -132.014 Base-Backbone interact. energy: -0.011 local terms energy: -131.215512 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -15.277 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -41.981 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -408.261616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.261616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.290601 (E_RNA) where: Base-Base interactions energy: -274.130 where: short stacking energy: -131.118 Base-Backbone interact. energy: -0.271 local terms energy: -134.889288 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -38.895 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: 5 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -367.002536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.002536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.256060 (E_RNA) where: Base-Base interactions energy: -251.443 where: short stacking energy: -114.389 Base-Backbone interact. energy: -0.261 local terms energy: -115.552001 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -27.674 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: 6 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -363.339393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.339393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.795620 (E_RNA) where: Base-Base interactions energy: -242.763 where: short stacking energy: -109.296 Base-Backbone interact. energy: 1.147 local terms energy: -122.180123 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -26.991 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -356.369944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.369944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.877407 (E_RNA) where: Base-Base interactions energy: -240.398 where: short stacking energy: -112.960 Base-Backbone interact. energy: -0.680 local terms energy: -115.798475 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -18.424 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -33.271 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -472.564272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.564272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.229422 (E_RNA) where: Base-Base interactions energy: -320.845 where: short stacking energy: -141.699 Base-Backbone interact. energy: -0.106 local terms energy: -152.278485 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -40.677 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: 2, replica: 3 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -459.347897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.347897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.666154 (E_RNA) where: Base-Base interactions energy: -311.057 where: short stacking energy: -134.901 Base-Backbone interact. energy: -1.505 local terms energy: -147.104403 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -41.213 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: 3, replica: 8 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -451.275301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.275301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.531240 (E_RNA) where: Base-Base interactions energy: -303.846 where: short stacking energy: -146.429 Base-Backbone interact. energy: -0.296 local terms energy: -147.389087 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -43.640 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -456.183475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.183475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.318818 (E_RNA) where: Base-Base interactions energy: -321.622 where: short stacking energy: -134.433 Base-Backbone interact. energy: 0.262 local terms energy: -134.958080 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -35.146 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: 2 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -435.955372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.955372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.841674 (E_RNA) where: Base-Base interactions energy: -305.564 where: short stacking energy: -127.304 Base-Backbone interact. energy: -1.772 local terms energy: -129.505522 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -34.438 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -420.537518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.537518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.342934 (E_RNA) where: Base-Base interactions energy: -293.600 where: short stacking energy: -129.810 Base-Backbone interact. energy: -0.005 local terms energy: -127.737900 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -39.080 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -377.733189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.733189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.475525 (E_RNA) where: Base-Base interactions energy: -252.457 where: short stacking energy: -111.173 Base-Backbone interact. energy: -0.221 local terms energy: -125.798418 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -28.793 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -380.463189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.463189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.684871 (E_RNA) where: Base-Base interactions energy: -248.237 where: short stacking energy: -114.230 Base-Backbone interact. energy: -0.081 local terms energy: -133.367701 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -38.026 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -357.216133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.216133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.336920 (E_RNA) where: Base-Base interactions energy: -230.305 where: short stacking energy: -97.562 Base-Backbone interact. energy: -0.318 local terms energy: -126.713487 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -31.039 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: 6 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -353.455395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.455395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.634398 (E_RNA) where: Base-Base interactions energy: -248.813 where: short stacking energy: -112.571 Base-Backbone interact. energy: 0.084 local terms energy: -104.905468 where: bonds (distance) C4'-P energy: -13.154 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -29.599 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -468.850069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.850069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.162815 (E_RNA) where: Base-Base interactions energy: -314.942 where: short stacking energy: -139.954 Base-Backbone interact. energy: -0.052 local terms energy: -154.168978 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -39.521 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: 8 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -464.277418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.277418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.454662 (E_RNA) where: Base-Base interactions energy: -318.785 where: short stacking energy: -143.652 Base-Backbone interact. energy: -0.398 local terms energy: -145.271090 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -44.545 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: 3 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -467.675730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.675730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.847103 (E_RNA) where: Base-Base interactions energy: -323.832 where: short stacking energy: -143.392 Base-Backbone interact. energy: 0.582 local terms energy: -144.596661 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -37.704 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -446.585672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.585672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.058644 (E_RNA) where: Base-Base interactions energy: -303.167 where: short stacking energy: -136.436 Base-Backbone interact. energy: 2.529 local terms energy: -146.420539 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -40.735 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: 5, replica: 2 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -434.219632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.219632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.368425 (E_RNA) where: Base-Base interactions energy: -298.255 where: short stacking energy: -126.748 Base-Backbone interact. energy: -0.869 local terms energy: -135.244496 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -39.835 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: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -424.664870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.664870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.234391 (E_RNA) where: Base-Base interactions energy: -290.065 where: short stacking energy: -141.316 Base-Backbone interact. energy: -0.256 local terms energy: -134.913814 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -40.331 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -383.833887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.833887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.003188 (E_RNA) where: Base-Base interactions energy: -256.569 where: short stacking energy: -110.448 Base-Backbone interact. energy: -1.419 local terms energy: -126.016039 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -32.622 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: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -401.563875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.563875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.114620 (E_RNA) where: Base-Base interactions energy: -279.127 where: short stacking energy: -115.921 Base-Backbone interact. energy: 0.637 local terms energy: -123.624790 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -34.907 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: 129 Temperature: 1.300000 Total energy: -365.122354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.122354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.323932 (E_RNA) where: Base-Base interactions energy: -236.059 where: short stacking energy: -110.224 Base-Backbone interact. energy: 0.188 local terms energy: -129.452535 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -33.335 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -355.668978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.668978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.952197 (E_RNA) where: Base-Base interactions energy: -239.451 where: short stacking energy: -100.479 Base-Backbone interact. energy: -0.333 local terms energy: -116.168013 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -27.261 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: 1, replica: 4 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -466.826873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.826873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.164354 (E_RNA) where: Base-Base interactions energy: -321.714 where: short stacking energy: -144.741 Base-Backbone interact. energy: -0.533 local terms energy: -144.917136 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -45.632 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: 2, replica: 8 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -462.682974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.682974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.701239 (E_RNA) where: Base-Base interactions energy: -304.763 where: short stacking energy: -146.637 Base-Backbone interact. energy: -0.323 local terms energy: -157.615491 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -45.476 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -463.769196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.769196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.787145 (E_RNA) where: Base-Base interactions energy: -321.956 where: short stacking energy: -141.417 Base-Backbone interact. energy: -0.101 local terms energy: -141.730558 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -39.041 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -439.097104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.097104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.151911 (E_RNA) where: Base-Base interactions energy: -293.750 where: short stacking energy: -137.668 Base-Backbone interact. energy: -0.382 local terms energy: -145.020098 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -42.649 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -436.134025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.134025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.246346 (E_RNA) where: Base-Base interactions energy: -297.728 where: short stacking energy: -143.883 Base-Backbone interact. energy: -0.424 local terms energy: -138.093844 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -42.935 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: 130 Temperature: 1.150000 Total energy: -432.682075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.682075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.738480 (E_RNA) where: Base-Base interactions energy: -296.523 where: short stacking energy: -128.794 Base-Backbone interact. energy: 0.101 local terms energy: -136.315851 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -33.762 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -396.543163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.543163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.326633 (E_RNA) where: Base-Base interactions energy: -264.935 where: short stacking energy: -129.888 Base-Backbone interact. energy: -0.207 local terms energy: -134.183893 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -43.118 Dist. restrs. and SS energy: 2.783 (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: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -398.682557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.682557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.884202 (E_RNA) where: Base-Base interactions energy: -284.436 where: short stacking energy: -121.438 Base-Backbone interact. energy: -0.127 local terms energy: -116.321234 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -41.317 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -354.705904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.705904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.051973 (E_RNA) where: Base-Base interactions energy: -229.870 where: short stacking energy: -104.651 Base-Backbone interact. energy: -0.197 local terms energy: -124.985130 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -34.991 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: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -374.816862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.816862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.173339 (E_RNA) where: Base-Base interactions energy: -267.419 where: short stacking energy: -121.255 Base-Backbone interact. energy: -1.329 local terms energy: -106.426039 where: bonds (distance) C4'-P energy: -10.981 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -32.050 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: 4 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -464.561752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.561752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.675082 (E_RNA) where: Base-Base interactions energy: -310.415 where: short stacking energy: -150.194 Base-Backbone interact. energy: -0.373 local terms energy: -153.887446 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -43.317 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: 131 Temperature: 0.950000 Total energy: -469.904460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.904460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.954361 (E_RNA) where: Base-Base interactions energy: -318.715 where: short stacking energy: -152.420 Base-Backbone interact. energy: 0.699 local terms energy: -151.938462 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -45.903 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: 3 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -466.072954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.072954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.173370 (E_RNA) where: Base-Base interactions energy: -322.919 where: short stacking energy: -139.518 Base-Backbone interact. energy: 1.365 local terms energy: -144.619079 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -41.988 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -442.861478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.861478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.351765 (E_RNA) where: Base-Base interactions energy: -296.737 where: short stacking energy: -138.861 Base-Backbone interact. energy: -0.375 local terms energy: -147.240045 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -44.041 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: 5, replica: 1 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -444.588579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.588579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.723224 (E_RNA) where: Base-Base interactions energy: -305.024 where: short stacking energy: -148.728 Base-Backbone interact. energy: -0.001 local terms energy: -139.698304 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -45.318 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -393.471409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.471409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.750276 (E_RNA) where: Base-Base interactions energy: -257.952 where: short stacking energy: -124.345 Base-Backbone interact. energy: -0.166 local terms energy: -135.631801 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -17.482 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -43.105 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: 2 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -409.838794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.838794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.697660 (E_RNA) where: Base-Base interactions energy: -290.623 where: short stacking energy: -120.579 Base-Backbone interact. energy: -0.620 local terms energy: -120.454231 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -21.164 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -35.359 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: 8, replica: 6 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -362.263021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.263021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.513003 (E_RNA) where: Base-Base interactions energy: -240.225 where: short stacking energy: -108.929 Base-Backbone interact. energy: 0.128 local terms energy: -122.416325 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -19.844 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -32.433 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: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -358.223735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.223735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.297767 (E_RNA) where: Base-Base interactions energy: -242.468 where: short stacking energy: -108.369 Base-Backbone interact. energy: -0.204 local terms energy: -116.625352 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -18.539 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -32.933 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: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -349.471613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.471613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.607405 (E_RNA) where: Base-Base interactions energy: -233.289 where: short stacking energy: -102.402 Base-Backbone interact. energy: -0.054 local terms energy: -116.263953 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -29.208 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -472.184312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.184312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.322681 (E_RNA) where: Base-Base interactions energy: -310.794 where: short stacking energy: -144.498 Base-Backbone interact. energy: -0.010 local terms energy: -161.518446 where: bonds (distance) C4'-P energy: -31.184 bonds (distance) P-C4' energy: -32.403 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -44.633 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: 8 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -464.911024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.911024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.075013 (E_RNA) where: Base-Base interactions energy: -313.982 where: short stacking energy: -145.727 Base-Backbone interact. energy: -0.007 local terms energy: -151.086767 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -45.652 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: 3 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -465.241479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.241479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.541288 (E_RNA) where: Base-Base interactions energy: -322.005 where: short stacking energy: -143.923 Base-Backbone interact. energy: -0.021 local terms energy: -143.514911 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -40.245 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -442.501678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.501678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.326693 (E_RNA) where: Base-Base interactions energy: -304.905 where: short stacking energy: -141.344 Base-Backbone interact. energy: 0.852 local terms energy: -139.272958 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -41.676 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -428.760660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.760660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.372353 (E_RNA) where: Base-Base interactions energy: -294.442 where: short stacking energy: -134.967 Base-Backbone interact. energy: -0.284 local terms energy: -134.646092 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -40.970 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -387.676753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.676753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.981676 (E_RNA) where: Base-Base interactions energy: -262.319 where: short stacking energy: -133.211 Base-Backbone interact. energy: -0.577 local terms energy: -125.085610 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -40.291 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -402.217351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.217351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.902742 (E_RNA) where: Base-Base interactions energy: -287.361 where: short stacking energy: -123.416 Base-Backbone interact. energy: -0.829 local terms energy: -114.712625 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -33.409 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: 8, replica: 6 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -360.751601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.751601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.984687 (E_RNA) where: Base-Base interactions energy: -241.328 where: short stacking energy: -120.454 Base-Backbone interact. energy: -0.110 local terms energy: -119.546988 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -34.982 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -338.490113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.490113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.220527 (E_RNA) where: Base-Base interactions energy: -218.589 where: short stacking energy: -104.252 Base-Backbone interact. energy: -0.291 local terms energy: -120.340407 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -23.022 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -33.748 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: 132 Temperature: 1.350000 Total energy: -342.416288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.416288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.819114 (E_RNA) where: Base-Base interactions energy: -244.577 where: short stacking energy: -106.678 Base-Backbone interact. energy: -0.729 local terms energy: -97.512915 where: bonds (distance) C4'-P energy: -12.261 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -18.141 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -30.516 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -460.186118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.186118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.229024 (E_RNA) where: Base-Base interactions energy: -305.466 where: short stacking energy: -149.671 Base-Backbone interact. energy: -0.668 local terms energy: -154.095110 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -44.554 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: 3 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -479.201850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.201850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.607184 (E_RNA) where: Base-Base interactions energy: -326.666 where: short stacking energy: -143.910 Base-Backbone interact. energy: -0.044 local terms energy: -152.897070 where: bonds (distance) C4'-P energy: -32.588 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -41.721 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: 3, replica: 8 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -460.237528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.237528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.336755 (E_RNA) where: Base-Base interactions energy: -318.253 where: short stacking energy: -145.428 Base-Backbone interact. energy: -0.431 local terms energy: -141.652064 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -42.808 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -459.217515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.217515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.318923 (E_RNA) where: Base-Base interactions energy: -310.619 where: short stacking energy: -137.982 Base-Backbone interact. energy: -0.213 local terms energy: -148.486252 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -40.680 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -421.004754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.004754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.062265 (E_RNA) where: Base-Base interactions energy: -275.233 where: short stacking energy: -128.711 Base-Backbone interact. energy: -0.707 local terms energy: -145.122132 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -39.195 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -412.093215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.093215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.435201 (E_RNA) where: Base-Base interactions energy: -289.888 where: short stacking energy: -125.784 Base-Backbone interact. energy: -0.496 local terms energy: -124.051100 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -22.512 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -34.017 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -385.704689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.704689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.135557 (E_RNA) where: Base-Base interactions energy: -258.086 where: short stacking energy: -131.024 Base-Backbone interact. energy: -0.331 local terms energy: -127.719182 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -39.272 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -371.417739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.417739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.575858 (E_RNA) where: Base-Base interactions energy: -245.928 where: short stacking energy: -113.368 Base-Backbone interact. energy: -0.289 local terms energy: -125.359445 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -31.557 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -349.650111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.650111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.091056 (E_RNA) where: Base-Base interactions energy: -231.070 where: short stacking energy: -114.577 Base-Backbone interact. energy: -0.268 local terms energy: -118.753019 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -32.509 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: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -332.645526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.645526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.781514 (E_RNA) where: Base-Base interactions energy: -217.875 where: short stacking energy: -96.582 Base-Backbone interact. energy: -0.668 local terms energy: -114.238708 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -25.545 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -468.016057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.016057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.876639 (E_RNA) where: Base-Base interactions energy: -323.841 where: short stacking energy: -139.870 Base-Backbone interact. energy: -0.284 local terms energy: -145.751075 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -39.362 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -461.314333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.314333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.487518 (E_RNA) where: Base-Base interactions energy: -308.274 where: short stacking energy: -141.593 Base-Backbone interact. energy: 0.665 local terms energy: -153.878664 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -42.989 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: 7 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -470.907264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.907264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.042936 (E_RNA) where: Base-Base interactions energy: -330.030 where: short stacking energy: -147.666 Base-Backbone interact. energy: -0.438 local terms energy: -140.574508 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -41.005 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: 8 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -434.765633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.765633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.048652 (E_RNA) where: Base-Base interactions energy: -301.351 where: short stacking energy: -127.340 Base-Backbone interact. energy: 2.215 local terms energy: -136.913021 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -40.156 Dist. restrs. and SS energy: 1.283 (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: 1 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -433.545867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.545867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.913176 (E_RNA) where: Base-Base interactions energy: -294.042 where: short stacking energy: -138.472 Base-Backbone interact. energy: -0.104 local terms energy: -139.766948 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -38.951 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: 134 Temperature: 1.150000 Total energy: -413.185821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.185821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.769585 (E_RNA) where: Base-Base interactions energy: -296.284 where: short stacking energy: -141.052 Base-Backbone interact. energy: -0.247 local terms energy: -118.239011 where: bonds (distance) C4'-P energy: -13.136 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -39.780 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -368.558526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.558526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.205615 (E_RNA) where: Base-Base interactions energy: -248.990 where: short stacking energy: -117.186 Base-Backbone interact. energy: -0.083 local terms energy: -120.132446 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -35.087 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: 8, replica: 6 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -382.515645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.515645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.935676 (E_RNA) where: Base-Base interactions energy: -261.630 where: short stacking energy: -118.352 Base-Backbone interact. energy: -0.242 local terms energy: -121.063305 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -31.029 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -359.704229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.704229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.336536 (E_RNA) where: Base-Base interactions energy: -246.894 where: short stacking energy: -102.793 Base-Backbone interact. energy: -0.872 local terms energy: -113.569953 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -29.326 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -351.677587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.677587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.965992 (E_RNA) where: Base-Base interactions energy: -238.968 where: short stacking energy: -115.216 Base-Backbone interact. energy: -0.819 local terms energy: -112.179385 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -32.353 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -466.227652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.227652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.338855 (E_RNA) where: Base-Base interactions energy: -318.255 where: short stacking energy: -138.966 Base-Backbone interact. energy: 0.113 local terms energy: -148.196228 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -39.874 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: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -466.953215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.953215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.978386 (E_RNA) where: Base-Base interactions energy: -326.106 where: short stacking energy: -145.251 Base-Backbone interact. energy: -0.139 local terms energy: -140.733723 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -40.413 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -443.251051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.251051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.334709 (E_RNA) where: Base-Base interactions energy: -303.513 where: short stacking energy: -146.413 Base-Backbone interact. energy: -0.054 local terms energy: -139.768306 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -45.588 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: 135 Temperature: 1.050000 Total energy: -432.695661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.695661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.110721 (E_RNA) where: Base-Base interactions energy: -299.471 where: short stacking energy: -137.891 Base-Backbone interact. energy: -0.972 local terms energy: -133.667748 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -41.070 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -439.070663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.070663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.099362 (E_RNA) where: Base-Base interactions energy: -307.651 where: short stacking energy: -138.620 Base-Backbone interact. energy: -0.697 local terms energy: -131.751570 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -43.844 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: 6, replica: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -401.460897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.460897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.158516 (E_RNA) where: Base-Base interactions energy: -269.963 where: short stacking energy: -137.940 Base-Backbone interact. energy: -0.011 local terms energy: -132.184503 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -38.875 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: 7, replica: 2 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -371.225403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.225403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.326358 (E_RNA) where: Base-Base interactions energy: -252.236 where: short stacking energy: -115.320 Base-Backbone interact. energy: -0.203 local terms energy: -118.887468 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -31.108 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -373.467351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.467351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.709108 (E_RNA) where: Base-Base interactions energy: -240.649 where: short stacking energy: -105.416 Base-Backbone interact. energy: -1.044 local terms energy: -132.015598 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -28.006 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -371.316701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.316701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.324714 (E_RNA) where: Base-Base interactions energy: -256.413 where: short stacking energy: -122.261 Base-Backbone interact. energy: -0.054 local terms energy: -115.858179 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -36.854 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -348.611335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.611335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.675774 (E_RNA) where: Base-Base interactions energy: -234.225 where: short stacking energy: -112.222 Base-Backbone interact. energy: -0.376 local terms energy: -114.074929 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -31.731 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: 3 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -484.095080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.095080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.192763 (E_RNA) where: Base-Base interactions energy: -327.001 where: short stacking energy: -142.064 Base-Backbone interact. energy: -1.263 local terms energy: -155.928342 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -41.338 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -467.408620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.408620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.449550 (E_RNA) where: Base-Base interactions energy: -321.045 where: short stacking energy: -137.953 Base-Backbone interact. energy: -0.646 local terms energy: -145.757925 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -37.350 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -455.809813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.809813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.637846 (E_RNA) where: Base-Base interactions energy: -315.974 where: short stacking energy: -142.137 Base-Backbone interact. energy: -0.001 local terms energy: -141.663240 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -45.873 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: 4, replica: 1 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -456.450079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.450079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.165397 (E_RNA) where: Base-Base interactions energy: -305.763 where: short stacking energy: -136.923 Base-Backbone interact. energy: -0.705 local terms energy: -151.698189 where: bonds (distance) C4'-P energy: -30.182 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -45.368 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -421.198458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.198458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.327689 (E_RNA) where: Base-Base interactions energy: -282.242 where: short stacking energy: -141.321 Base-Backbone interact. energy: -0.565 local terms energy: -138.520667 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -42.169 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: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -402.425681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.425681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.150051 (E_RNA) where: Base-Base interactions energy: -268.677 where: short stacking energy: -124.297 Base-Backbone interact. energy: -0.094 local terms energy: -134.379658 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -40.806 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -396.865060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.865060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.098305 (E_RNA) where: Base-Base interactions energy: -268.940 where: short stacking energy: -124.091 Base-Backbone interact. energy: -0.420 local terms energy: -127.737953 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -35.871 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: 8, replica: 2 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -391.517808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.517808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.982181 (E_RNA) where: Base-Base interactions energy: -268.767 where: short stacking energy: -111.552 Base-Backbone interact. energy: -1.677 local terms energy: -121.538156 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -28.230 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -356.234231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.234231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.399608 (E_RNA) where: Base-Base interactions energy: -233.040 where: short stacking energy: -108.292 Base-Backbone interact. energy: -0.713 local terms energy: -122.646988 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -32.088 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -350.613266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.613266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.791460 (E_RNA) where: Base-Base interactions energy: -229.059 where: short stacking energy: -107.045 Base-Backbone interact. energy: -1.192 local terms energy: -120.540704 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -34.630 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -476.393190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.393190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.425437 (E_RNA) where: Base-Base interactions energy: -335.883 where: short stacking energy: -146.523 Base-Backbone interact. energy: -0.060 local terms energy: -140.481815 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -39.811 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -469.623547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.623547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.667146 (E_RNA) where: Base-Base interactions energy: -327.007 where: short stacking energy: -139.714 Base-Backbone interact. energy: -0.018 local terms energy: -142.642089 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -39.767 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -466.165988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.165988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.179940 (E_RNA) where: Base-Base interactions energy: -316.522 where: short stacking energy: -133.968 Base-Backbone interact. energy: -0.503 local terms energy: -149.154633 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -39.751 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -436.230938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.230938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.961312 (E_RNA) where: Base-Base interactions energy: -296.761 where: short stacking energy: -135.736 Base-Backbone interact. energy: 1.495 local terms energy: -142.694479 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -45.937 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: 5, replica: 8 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -443.251799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.251799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.921356 (E_RNA) where: Base-Base interactions energy: -297.630 where: short stacking energy: -139.622 Base-Backbone interact. energy: -0.000 local terms energy: -146.291146 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -43.762 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -426.289191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.289191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.415837 (E_RNA) where: Base-Base interactions energy: -285.938 where: short stacking energy: -131.435 Base-Backbone interact. energy: -0.564 local terms energy: -140.914210 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -45.113 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -407.785659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.785659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.001151 (E_RNA) where: Base-Base interactions energy: -278.761 where: short stacking energy: -129.041 Base-Backbone interact. energy: -0.272 local terms energy: -128.968422 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -31.255 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -35.691 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -361.965057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.965057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.646181 (E_RNA) where: Base-Base interactions energy: -244.256 where: short stacking energy: -126.401 Base-Backbone interact. energy: -0.773 local terms energy: -117.617090 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -34.949 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: 9, replica: 2 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -370.825271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.825271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.941357 (E_RNA) where: Base-Base interactions energy: -258.408 where: short stacking energy: -111.447 Base-Backbone interact. energy: -0.143 local terms energy: -112.390078 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -17.141 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -28.615 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -369.465154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.465154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.058073 (E_RNA) where: Base-Base interactions energy: -253.492 where: short stacking energy: -123.925 Base-Backbone interact. energy: -0.045 local terms energy: -116.521254 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -22.062 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -37.807 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: 3 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -474.550482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.550482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.667057 (E_RNA) where: Base-Base interactions energy: -330.827 where: short stacking energy: -137.085 Base-Backbone interact. energy: -0.265 local terms energy: -143.574832 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -41.134 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: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -473.917915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.917915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.244266 (E_RNA) where: Base-Base interactions energy: -325.884 where: short stacking energy: -141.111 Base-Backbone interact. energy: 0.407 local terms energy: -148.767182 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -39.488 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -472.168256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.168256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.356849 (E_RNA) where: Base-Base interactions energy: -333.739 where: short stacking energy: -135.596 Base-Backbone interact. energy: -0.084 local terms energy: -138.533461 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -38.337 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: 1 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -437.533482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.533482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.736903 (E_RNA) where: Base-Base interactions energy: -306.701 where: short stacking energy: -141.215 Base-Backbone interact. energy: -0.260 local terms energy: -130.775995 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -39.545 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: 5, replica: 5 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -434.665916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.665916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.181913 (E_RNA) where: Base-Base interactions energy: -307.842 where: short stacking energy: -132.182 Base-Backbone interact. energy: -0.350 local terms energy: -127.990634 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -40.849 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -421.483552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.483552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.218384 (E_RNA) where: Base-Base interactions energy: -288.028 where: short stacking energy: -128.442 Base-Backbone interact. energy: -0.195 local terms energy: -133.995382 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -35.935 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -407.608398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.608398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.645180 (E_RNA) where: Base-Base interactions energy: -277.161 where: short stacking energy: -126.382 Base-Backbone interact. energy: -0.079 local terms energy: -130.405243 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -38.791 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: 10 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -371.439352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.439352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.621495 (E_RNA) where: Base-Base interactions energy: -233.950 where: short stacking energy: -113.752 Base-Backbone interact. energy: -0.693 local terms energy: -136.978468 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -33.995 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: 6 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -361.665123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.665123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.178831 (E_RNA) where: Base-Base interactions energy: -231.551 where: short stacking energy: -113.723 Base-Backbone interact. energy: -0.049 local terms energy: -130.578036 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -33.409 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -338.218119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.218119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.964999 (E_RNA) where: Base-Base interactions energy: -246.601 where: short stacking energy: -111.861 Base-Backbone interact. energy: -0.279 local terms energy: -93.085388 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -12.249 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -27.570 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: 3 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -475.233095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.233095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.555988 (E_RNA) where: Base-Base interactions energy: -326.137 where: short stacking energy: -144.787 Base-Backbone interact. energy: -1.134 local terms energy: -148.285093 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -41.509 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -461.948295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.948295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.121781 (E_RNA) where: Base-Base interactions energy: -319.649 where: short stacking energy: -135.834 Base-Backbone interact. energy: -0.415 local terms energy: -142.057600 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -37.998 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: 4 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -466.578580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.578580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.972584 (E_RNA) where: Base-Base interactions energy: -327.427 where: short stacking energy: -141.489 Base-Backbone interact. energy: 0.945 local terms energy: -140.490326 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -39.411 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: 1 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -440.732118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.732118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.815301 (E_RNA) where: Base-Base interactions energy: -298.351 where: short stacking energy: -141.526 Base-Backbone interact. energy: -0.340 local terms energy: -142.124604 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -45.050 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -436.172776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.172776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.536771 (E_RNA) where: Base-Base interactions energy: -294.921 where: short stacking energy: -146.566 Base-Backbone interact. energy: -0.168 local terms energy: -141.447378 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -45.412 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: 6, replica: 9 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -404.070185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.070185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.544278 (E_RNA) where: Base-Base interactions energy: -269.078 where: short stacking energy: -128.036 Base-Backbone interact. energy: -0.179 local terms energy: -135.287948 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -40.592 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -419.247265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.247265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.417361 (E_RNA) where: Base-Base interactions energy: -281.375 where: short stacking energy: -132.354 Base-Backbone interact. energy: -1.041 local terms energy: -137.001744 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -46.296 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: 6 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -376.119836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.119836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.589294 (E_RNA) where: Base-Base interactions energy: -253.856 where: short stacking energy: -110.217 Base-Backbone interact. energy: 1.626 local terms energy: -124.359384 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -30.582 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -367.012038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.012038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.360114 (E_RNA) where: Base-Base interactions energy: -249.121 where: short stacking energy: -122.343 Base-Backbone interact. energy: -0.199 local terms energy: -118.039271 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -8.943 tors. eta vs tors. theta energy: -38.949 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -366.923628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.923628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.944419 (E_RNA) where: Base-Base interactions energy: -256.313 where: short stacking energy: -112.753 Base-Backbone interact. energy: -0.570 local terms energy: -112.061414 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -14.970 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -36.098 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: 1, replica: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -470.445691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.445691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.769971 (E_RNA) where: Base-Base interactions energy: -322.183 where: short stacking energy: -141.115 Base-Backbone interact. energy: -0.356 local terms energy: -148.230893 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -37.814 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: 2, replica: 3 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -465.645023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.645023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.759963 (E_RNA) where: Base-Base interactions energy: -316.396 where: short stacking energy: -138.161 Base-Backbone interact. energy: -0.043 local terms energy: -149.320328 where: bonds (distance) C4'-P energy: -30.778 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -43.284 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -453.334526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.334526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.496566 (E_RNA) where: Base-Base interactions energy: -305.070 where: short stacking energy: -148.363 Base-Backbone interact. energy: -0.002 local terms energy: -148.424795 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -45.888 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -451.309058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.309058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.004924 (E_RNA) where: Base-Base interactions energy: -309.937 where: short stacking energy: -128.698 Base-Backbone interact. energy: 0.277 local terms energy: -143.344875 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -41.258 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -432.560928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.560928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.816063 (E_RNA) where: Base-Base interactions energy: -295.063 where: short stacking energy: -132.440 Base-Backbone interact. energy: -0.006 local terms energy: -137.747352 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -43.314 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: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -418.909362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.909362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.473559 (E_RNA) where: Base-Base interactions energy: -279.924 where: short stacking energy: -127.110 Base-Backbone interact. energy: 1.692 local terms energy: -142.241281 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -38.122 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: 7, replica: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -399.481195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.481195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.015813 (E_RNA) where: Base-Base interactions energy: -279.097 where: short stacking energy: -132.538 Base-Backbone interact. energy: -0.488 local terms energy: -120.430763 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -42.324 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: 8, replica: 6 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -402.210702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.210702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.497903 (E_RNA) where: Base-Base interactions energy: -271.643 where: short stacking energy: -119.771 Base-Backbone interact. energy: -0.977 local terms energy: -129.877449 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -36.224 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -369.709098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.709098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.772057 (E_RNA) where: Base-Base interactions energy: -257.613 where: short stacking energy: -116.955 Base-Backbone interact. energy: -0.050 local terms energy: -112.109820 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -33.497 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: 140 Temperature: 1.350000 Total energy: -345.041162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.041162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.494887 (E_RNA) where: Base-Base interactions energy: -230.009 where: short stacking energy: -112.394 Base-Backbone interact. energy: 1.903 local terms energy: -118.388870 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -30.118 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: 1, replica: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -483.066912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.066912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.329287 (E_RNA) where: Base-Base interactions energy: -326.209 where: short stacking energy: -134.108 Base-Backbone interact. energy: 0.651 local terms energy: -157.770762 where: bonds (distance) C4'-P energy: -29.814 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -41.546 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: 141 Temperature: 0.950000 Total energy: -462.257624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.257624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.372021 (E_RNA) where: Base-Base interactions energy: -312.477 where: short stacking energy: -149.001 Base-Backbone interact. energy: -0.125 local terms energy: -149.769985 where: bonds (distance) C4'-P energy: -30.314 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -43.670 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -457.857678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.857678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.928181 (E_RNA) where: Base-Base interactions energy: -317.002 where: short stacking energy: -132.655 Base-Backbone interact. energy: -0.816 local terms energy: -140.110186 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -40.702 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -439.016982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.016982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.522528 (E_RNA) where: Base-Base interactions energy: -305.066 where: short stacking energy: -141.773 Base-Backbone interact. energy: -1.292 local terms energy: -133.164708 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -38.956 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -427.389420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.389420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.486164 (E_RNA) where: Base-Base interactions energy: -294.163 where: short stacking energy: -129.387 Base-Backbone interact. energy: -0.868 local terms energy: -132.455509 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -36.740 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: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -416.635199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.635199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.618377 (E_RNA) where: Base-Base interactions energy: -292.057 where: short stacking energy: -127.834 Base-Backbone interact. energy: -0.065 local terms energy: -125.496828 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -17.469 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -40.025 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -417.405250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.405250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.455321 (E_RNA) where: Base-Base interactions energy: -291.491 where: short stacking energy: -117.124 Base-Backbone interact. energy: -0.229 local terms energy: -125.735114 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -34.449 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -354.679875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.679875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.077753 (E_RNA) where: Base-Base interactions energy: -232.267 where: short stacking energy: -103.438 Base-Backbone interact. energy: -0.854 local terms energy: -121.956940 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -28.247 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -372.680517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.680517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.671729 (E_RNA) where: Base-Base interactions energy: -249.240 where: short stacking energy: -115.203 Base-Backbone interact. energy: -0.280 local terms energy: -124.151781 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -35.619 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -358.694352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.694352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.291424 (E_RNA) where: Base-Base interactions energy: -242.389 where: short stacking energy: -107.558 Base-Backbone interact. energy: -0.265 local terms energy: -117.636957 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -27.512 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -478.159601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.159601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.274950 (E_RNA) where: Base-Base interactions energy: -328.538 where: short stacking energy: -162.391 Base-Backbone interact. energy: -0.026 local terms energy: -149.711397 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -45.146 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: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -454.827383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.827383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.995470 (E_RNA) where: Base-Base interactions energy: -318.564 where: short stacking energy: -135.670 Base-Backbone interact. energy: -1.120 local terms energy: -135.310809 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -36.572 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -441.628343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.628343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.478684 (E_RNA) where: Base-Base interactions energy: -305.855 where: short stacking energy: -144.496 Base-Backbone interact. energy: -0.038 local terms energy: -137.586525 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -42.396 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: 4, replica: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -457.396468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.396468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.313497 (E_RNA) where: Base-Base interactions energy: -316.640 where: short stacking energy: -140.826 Base-Backbone interact. energy: -0.313 local terms energy: -142.360342 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -37.858 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -435.468295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.468295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.472915 (E_RNA) where: Base-Base interactions energy: -301.196 where: short stacking energy: -126.499 Base-Backbone interact. energy: -0.428 local terms energy: -133.848680 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -42.268 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -425.314875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.314875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.688601 (E_RNA) where: Base-Base interactions energy: -297.944 where: short stacking energy: -143.158 Base-Backbone interact. energy: -0.001 local terms energy: -127.743703 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -37.717 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: 7, replica: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -401.390145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.390145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.677520 (E_RNA) where: Base-Base interactions energy: -277.395 where: short stacking energy: -120.403 Base-Backbone interact. energy: -0.067 local terms energy: -124.215577 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -38.147 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: 10 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -378.677608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.677608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.351878 (E_RNA) where: Base-Base interactions energy: -261.033 where: short stacking energy: -121.508 Base-Backbone interact. energy: -0.894 local terms energy: -117.424805 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -30.830 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -367.212971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.212971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.833384 (E_RNA) where: Base-Base interactions energy: -247.886 where: short stacking energy: -108.975 Base-Backbone interact. energy: -0.097 local terms energy: -120.850591 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -33.048 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -338.939772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.939772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.276190 (E_RNA) where: Base-Base interactions energy: -227.796 where: short stacking energy: -98.773 Base-Backbone interact. energy: -0.065 local terms energy: -113.415756 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -21.872 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -29.517 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: 1, replica: 1 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -470.535104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.535104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.705739 (E_RNA) where: Base-Base interactions energy: -321.849 where: short stacking energy: -149.201 Base-Backbone interact. energy: -0.002 local terms energy: -148.854807 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -46.529 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: 143 Temperature: 0.950000 Total energy: -460.640325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.640325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.061942 (E_RNA) where: Base-Base interactions energy: -310.365 where: short stacking energy: -153.127 Base-Backbone interact. energy: -0.239 local terms energy: -150.458229 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -44.906 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: 3, replica: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -446.428547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.428547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.494400 (E_RNA) where: Base-Base interactions energy: -314.667 where: short stacking energy: -137.741 Base-Backbone interact. energy: -0.624 local terms energy: -131.203211 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -41.160 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -460.511992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.511992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.627154 (E_RNA) where: Base-Base interactions energy: -320.188 where: short stacking energy: -134.993 Base-Backbone interact. energy: -0.385 local terms energy: -140.054471 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -39.573 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: 8 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -439.080391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.080391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.663083 (E_RNA) where: Base-Base interactions energy: -288.315 where: short stacking energy: -135.154 Base-Backbone interact. energy: -0.488 local terms energy: -150.859879 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -42.274 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: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -431.508274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.508274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.927864 (E_RNA) where: Base-Base interactions energy: -290.639 where: short stacking energy: -126.213 Base-Backbone interact. energy: -1.820 local terms energy: -139.468951 where: bonds (distance) C4'-P energy: -29.371 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -37.561 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -393.455555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.455555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.568173 (E_RNA) where: Base-Base interactions energy: -256.201 where: short stacking energy: -130.604 Base-Backbone interact. energy: 0.683 local terms energy: -138.049908 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -37.967 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -369.803808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.803808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.020145 (E_RNA) where: Base-Base interactions energy: -256.075 where: short stacking energy: -102.812 Base-Backbone interact. energy: -0.213 local terms energy: -113.731959 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -34.932 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: 6 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -365.934083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.934083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.253619 (E_RNA) where: Base-Base interactions energy: -251.862 where: short stacking energy: -109.751 Base-Backbone interact. energy: -0.229 local terms energy: -114.163381 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -28.877 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -350.597144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.597144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.937723 (E_RNA) where: Base-Base interactions energy: -231.476 where: short stacking energy: -106.420 Base-Backbone interact. energy: -0.161 local terms energy: -119.301341 where: bonds (distance) C4'-P energy: -30.203 bonds (distance) P-C4' energy: -9.716 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -30.847 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: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -464.750876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.750876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.894307 (E_RNA) where: Base-Base interactions energy: -308.005 where: short stacking energy: -149.443 Base-Backbone interact. energy: -0.204 local terms energy: -156.684521 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -45.773 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: 144 Temperature: 0.950000 Total energy: -460.715074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.715074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.192183 (E_RNA) where: Base-Base interactions energy: -321.405 where: short stacking energy: -137.976 Base-Backbone interact. energy: -0.293 local terms energy: -139.493512 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -40.795 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: 3, replica: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -461.916980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.916980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.064538 (E_RNA) where: Base-Base interactions energy: -320.508 where: short stacking energy: -137.684 Base-Backbone interact. energy: -0.536 local terms energy: -141.019744 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -41.852 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -445.059419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.059419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.194191 (E_RNA) where: Base-Base interactions energy: -302.605 where: short stacking energy: -132.908 Base-Backbone interact. energy: -0.705 local terms energy: -141.884672 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -39.156 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: 144 Temperature: 1.100000 Total energy: -428.815990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.815990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.328454 (E_RNA) where: Base-Base interactions energy: -297.463 where: short stacking energy: -140.645 Base-Backbone interact. energy: -0.049 local terms energy: -133.816526 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -41.035 Dist. restrs. and SS energy: 2.512 (S_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: 144 Temperature: 1.150000 Total energy: -429.637861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.637861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.657337 (E_RNA) where: Base-Base interactions energy: -293.170 where: short stacking energy: -130.697 Base-Backbone interact. energy: -0.212 local terms energy: -136.275600 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -41.046 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -388.135586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.135586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.400058 (E_RNA) where: Base-Base interactions energy: -271.861 where: short stacking energy: -111.128 Base-Backbone interact. energy: -1.089 local terms energy: -115.449549 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -19.343 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -32.756 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: 144 Temperature: 1.250000 Total energy: -388.690759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.690759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.056574 (E_RNA) where: Base-Base interactions energy: -259.543 where: short stacking energy: -107.952 Base-Backbone interact. energy: -0.580 local terms energy: -128.933679 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -31.720 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: 6 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -361.162823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.162823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.016735 (E_RNA) where: Base-Base interactions energy: -236.784 where: short stacking energy: -111.817 Base-Backbone interact. energy: 0.162 local terms energy: -126.395318 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -33.176 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -360.299566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.299566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.743592 (E_RNA) where: Base-Base interactions energy: -238.892 where: short stacking energy: -110.492 Base-Backbone interact. energy: 0.196 local terms energy: -122.047868 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -31.140 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: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -470.086680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.086680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.189819 (E_RNA) where: Base-Base interactions energy: -318.988 where: short stacking energy: -150.408 Base-Backbone interact. energy: -0.614 local terms energy: -150.588074 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -46.629 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: 3 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -472.829273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.829273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.065745 (E_RNA) where: Base-Base interactions energy: -321.917 where: short stacking energy: -140.242 Base-Backbone interact. energy: -0.786 local terms energy: -150.362379 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -41.456 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -472.917735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.917735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.006802 (E_RNA) where: Base-Base interactions energy: -327.502 where: short stacking energy: -139.365 Base-Backbone interact. energy: -0.096 local terms energy: -145.408959 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -42.205 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -448.817867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.817867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.108500 (E_RNA) where: Base-Base interactions energy: -298.449 where: short stacking energy: -127.675 Base-Backbone interact. energy: -0.556 local terms energy: -150.103816 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -41.673 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: 8 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -425.560459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.560459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.595459 (E_RNA) where: Base-Base interactions energy: -296.651 where: short stacking energy: -134.458 Base-Backbone interact. energy: -0.323 local terms energy: -129.621743 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -41.244 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -410.616196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.616196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.802048 (E_RNA) where: Base-Base interactions energy: -285.969 where: short stacking energy: -126.425 Base-Backbone interact. energy: -0.136 local terms energy: -124.697060 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -22.552 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -35.353 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -393.787307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.787307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.850094 (E_RNA) where: Base-Base interactions energy: -276.168 where: short stacking energy: -116.905 Base-Backbone interact. energy: -0.007 local terms energy: -117.674795 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -30.107 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -383.173251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.173251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.639882 (E_RNA) where: Base-Base interactions energy: -254.379 where: short stacking energy: -112.538 Base-Backbone interact. energy: -0.667 local terms energy: -128.593508 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -35.301 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: 9, replica: 6 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -357.116689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.116689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.256464 (E_RNA) where: Base-Base interactions energy: -232.981 where: short stacking energy: -113.160 Base-Backbone interact. energy: 0.925 local terms energy: -125.200475 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -34.291 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: 2 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -352.257278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.257278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.456870 (E_RNA) where: Base-Base interactions energy: -238.396 where: short stacking energy: -114.515 Base-Backbone interact. energy: -0.187 local terms energy: -113.873562 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -31.652 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -487.300196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.300196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.503491 (E_RNA) where: Base-Base interactions energy: -336.387 where: short stacking energy: -151.103 Base-Backbone interact. energy: -0.373 local terms energy: -150.743912 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -42.635 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: 1 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -462.940766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.940766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.322596 (E_RNA) where: Base-Base interactions energy: -318.216 where: short stacking energy: -151.460 Base-Backbone interact. energy: -0.000 local terms energy: -145.106507 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -46.964 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: 3, replica: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -452.205499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.205499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.499236 (E_RNA) where: Base-Base interactions energy: -306.645 where: short stacking energy: -138.602 Base-Backbone interact. energy: -0.886 local terms energy: -144.967988 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -41.165 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: 7 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -437.097900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.097900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.190012 (E_RNA) where: Base-Base interactions energy: -294.230 where: short stacking energy: -130.174 Base-Backbone interact. energy: -0.122 local terms energy: -142.837914 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -41.652 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -410.875308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.875308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.422054 (E_RNA) where: Base-Base interactions energy: -283.592 where: short stacking energy: -114.797 Base-Backbone interact. energy: -1.460 local terms energy: -126.369673 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -28.104 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: 6, replica: 8 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -408.432982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.432982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.347264 (E_RNA) where: Base-Base interactions energy: -277.618 where: short stacking energy: -123.409 Base-Backbone interact. energy: -0.209 local terms energy: -131.520114 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -40.757 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -381.034218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.034218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.338581 (E_RNA) where: Base-Base interactions energy: -250.787 where: short stacking energy: -103.699 Base-Backbone interact. energy: -0.676 local terms energy: -129.874844 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -33.154 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -370.010778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.010778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.860741 (E_RNA) where: Base-Base interactions energy: -243.471 where: short stacking energy: -121.154 Base-Backbone interact. energy: 0.160 local terms energy: -127.549297 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -31.608 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -359.065010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.065010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.216349 (E_RNA) where: Base-Base interactions energy: -237.680 where: short stacking energy: -107.587 Base-Backbone interact. energy: -0.784 local terms energy: -120.752294 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -26.025 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: 2 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -368.474530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.474530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.624478 (E_RNA) where: Base-Base interactions energy: -244.373 where: short stacking energy: -111.563 Base-Backbone interact. energy: -0.011 local terms energy: -124.241026 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -34.824 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: 3 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -474.029058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.029058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.316095 (E_RNA) where: Base-Base interactions energy: -328.792 where: short stacking energy: -146.475 Base-Backbone interact. energy: -0.785 local terms energy: -144.739292 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -38.222 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: 2, replica: 5 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -475.361970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.361970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.364623 (E_RNA) where: Base-Base interactions energy: -324.686 where: short stacking energy: -141.631 Base-Backbone interact. energy: -0.655 local terms energy: -150.023788 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -41.303 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: 1 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -437.966150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.966150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.091210 (E_RNA) where: Base-Base interactions energy: -299.465 where: short stacking energy: -146.508 Base-Backbone interact. energy: -0.864 local terms energy: -137.762263 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -43.496 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: 7 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -441.434563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.434563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.656293 (E_RNA) where: Base-Base interactions energy: -302.022 where: short stacking energy: -135.958 Base-Backbone interact. energy: -0.661 local terms energy: -138.974071 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -43.544 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -422.814239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.814239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.891892 (E_RNA) where: Base-Base interactions energy: -288.975 where: short stacking energy: -125.427 Base-Backbone interact. energy: -1.516 local terms energy: -132.401482 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -36.935 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -425.251632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.251632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.145142 (E_RNA) where: Base-Base interactions energy: -286.163 where: short stacking energy: -148.780 Base-Backbone interact. energy: -0.068 local terms energy: -139.914147 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -44.812 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -369.438074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.438074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.506068 (E_RNA) where: Base-Base interactions energy: -243.547 where: short stacking energy: -113.975 Base-Backbone interact. energy: -0.321 local terms energy: -125.638316 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -32.263 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -366.564958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.564958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.975189 (E_RNA) where: Base-Base interactions energy: -245.188 where: short stacking energy: -109.161 Base-Backbone interact. energy: -0.001 local terms energy: -121.785740 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -38.635 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: 9, replica: 4 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -364.291475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.291475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.499177 (E_RNA) where: Base-Base interactions energy: -249.305 where: short stacking energy: -114.495 Base-Backbone interact. energy: -0.132 local terms energy: -115.062354 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -27.152 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -362.494445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.494445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.963455 (E_RNA) where: Base-Base interactions energy: -251.659 where: short stacking energy: -122.628 Base-Backbone interact. energy: -0.045 local terms energy: -111.259361 where: bonds (distance) C4'-P energy: -12.859 bonds (distance) P-C4' energy: -18.236 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -38.777 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -477.236904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.236904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.431340 (E_RNA) where: Base-Base interactions energy: -327.444 where: short stacking energy: -140.781 Base-Backbone interact. energy: -0.408 local terms energy: -149.580120 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -39.662 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: 5 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -465.598952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.598952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.745663 (E_RNA) where: Base-Base interactions energy: -320.413 where: short stacking energy: -139.373 Base-Backbone interact. energy: -0.073 local terms energy: -145.259930 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -39.615 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -443.737318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.737318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.813575 (E_RNA) where: Base-Base interactions energy: -301.167 where: short stacking energy: -144.865 Base-Backbone interact. energy: -0.134 local terms energy: -142.512857 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -40.608 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -441.252477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.252477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.480325 (E_RNA) where: Base-Base interactions energy: -303.460 where: short stacking energy: -146.114 Base-Backbone interact. energy: -0.062 local terms energy: -137.959043 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -41.463 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -428.854592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.854592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.384099 (E_RNA) where: Base-Base interactions energy: -290.994 where: short stacking energy: -137.606 Base-Backbone interact. energy: -0.306 local terms energy: -138.084731 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -43.705 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -399.534505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.534505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.059577 (E_RNA) where: Base-Base interactions energy: -268.691 where: short stacking energy: -126.227 Base-Backbone interact. energy: -0.553 local terms energy: -130.815494 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -33.548 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -383.498351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.498351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.230212 (E_RNA) where: Base-Base interactions energy: -258.840 where: short stacking energy: -126.194 Base-Backbone interact. energy: -0.777 local terms energy: -125.613317 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -34.902 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: 8, replica: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -381.871454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.871454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.259580 (E_RNA) where: Base-Base interactions energy: -263.252 where: short stacking energy: -129.064 Base-Backbone interact. energy: -0.253 local terms energy: -118.754302 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -16.841 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -38.441 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: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -378.883646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.883646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.232061 (E_RNA) where: Base-Base interactions energy: -269.588 where: short stacking energy: -103.430 Base-Backbone interact. energy: -0.098 local terms energy: -111.546565 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -30.300 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -323.122435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.122435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.490068 (E_RNA) where: Base-Base interactions energy: -212.279 where: short stacking energy: -110.566 Base-Backbone interact. energy: -0.025 local terms energy: -119.186388 where: bonds (distance) C4'-P energy: -13.855 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -35.934 Dist. restrs. and SS energy: 8.368 (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: 3 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -478.167249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.167249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.302133 (E_RNA) where: Base-Base interactions energy: -322.697 where: short stacking energy: -148.027 Base-Backbone interact. energy: -0.392 local terms energy: -155.213334 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -41.084 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -471.171758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.171758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.296723 (E_RNA) where: Base-Base interactions energy: -330.974 where: short stacking energy: -147.384 Base-Backbone interact. energy: -0.352 local terms energy: -139.969890 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -39.957 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -439.458547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.458547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.640268 (E_RNA) where: Base-Base interactions energy: -296.783 where: short stacking energy: -140.714 Base-Backbone interact. energy: 0.786 local terms energy: -143.643633 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -43.122 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -435.314055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.314055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.149716 (E_RNA) where: Base-Base interactions energy: -296.757 where: short stacking energy: -135.811 Base-Backbone interact. energy: -0.587 local terms energy: -139.806251 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -19.441 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -40.955 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: 5, replica: 8 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -429.757330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.757330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.303183 (E_RNA) where: Base-Base interactions energy: -298.715 where: short stacking energy: -134.311 Base-Backbone interact. energy: -0.008 local terms energy: -132.580244 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -44.864 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: 6, replica: 6 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -427.634361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.634361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.135501 (E_RNA) where: Base-Base interactions energy: -284.965 where: short stacking energy: -117.324 Base-Backbone interact. energy: -1.312 local terms energy: -141.858665 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -39.196 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -402.228829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.228829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.473714 (E_RNA) where: Base-Base interactions energy: -290.565 where: short stacking energy: -128.144 Base-Backbone interact. energy: 0.162 local terms energy: -112.070003 where: bonds (distance) C4'-P energy: -15.309 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -32.138 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: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -394.634738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.634738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.775589 (E_RNA) where: Base-Base interactions energy: -265.642 where: short stacking energy: -115.583 Base-Backbone interact. energy: -0.134 local terms energy: -128.999690 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -32.962 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: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -372.810398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.810398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.248194 (E_RNA) where: Base-Base interactions energy: -264.160 where: short stacking energy: -129.302 Base-Backbone interact. energy: -0.070 local terms energy: -110.018688 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -21.407 flat angles P-C4'-P energy: -9.640 tors. eta vs tors. theta energy: -37.660 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: 10, replica: 2 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -281.245762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.245762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.992759 (E_RNA) where: Base-Base interactions energy: -194.792 where: short stacking energy: -78.023 Base-Backbone interact. energy: 0.759 local terms energy: -89.959787 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -10.501 tors. eta vs tors. theta energy: -19.402 Dist. restrs. and SS energy: 2.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -480.765023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.765023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.828341 (E_RNA) where: Base-Base interactions energy: -330.732 where: short stacking energy: -149.738 Base-Backbone interact. energy: -0.671 local terms energy: -149.425611 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -40.443 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -454.913514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.913514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.094152 (E_RNA) where: Base-Base interactions energy: -305.718 where: short stacking energy: -138.766 Base-Backbone interact. energy: -0.163 local terms energy: -149.212756 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -41.386 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: 150 Temperature: 1.000000 Total energy: -456.135061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.135061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.193062 (E_RNA) where: Base-Base interactions energy: -303.593 where: short stacking energy: -141.133 Base-Backbone interact. energy: -0.495 local terms energy: -152.105024 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -45.330 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: 7 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -440.983136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.983136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.202015 (E_RNA) where: Base-Base interactions energy: -299.015 where: short stacking energy: -141.793 Base-Backbone interact. energy: -0.093 local terms energy: -143.093182 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -43.564 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: 5, replica: 6 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -434.683607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.683607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.842074 (E_RNA) where: Base-Base interactions energy: -288.533 where: short stacking energy: -136.471 Base-Backbone interact. energy: -0.633 local terms energy: -145.676635 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -43.851 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -425.712340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.712340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.145875 (E_RNA) where: Base-Base interactions energy: -287.342 where: short stacking energy: -129.520 Base-Backbone interact. energy: -0.539 local terms energy: -138.265370 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -39.376 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: 7, replica: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -415.019634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.019634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.552881 (E_RNA) where: Base-Base interactions energy: -282.960 where: short stacking energy: -138.277 Base-Backbone interact. energy: -0.340 local terms energy: -135.252687 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -41.293 Dist. restrs. and SS energy: 3.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -404.102008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.102008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.699590 (E_RNA) where: Base-Base interactions energy: -278.066 where: short stacking energy: -123.951 Base-Backbone interact. energy: -0.055 local terms energy: -126.578744 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -38.179 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: 9, replica: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -382.520158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.520158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.038113 (E_RNA) where: Base-Base interactions energy: -259.019 where: short stacking energy: -114.138 Base-Backbone interact. energy: -0.123 local terms energy: -123.896031 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -34.702 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: 10, replica: 2 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -297.509400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.509400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.751692 (E_RNA) where: Base-Base interactions energy: -193.389 where: short stacking energy: -83.297 Base-Backbone interact. energy: -1.000 local terms energy: -105.363308 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -21.289 Dist. restrs. and SS energy: 2.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -473.988600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.988600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.010303 (E_RNA) where: Base-Base interactions energy: -332.436 where: short stacking energy: -149.045 Base-Backbone interact. energy: -0.102 local terms energy: -141.471743 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -41.363 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: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -459.942879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.942879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.252342 (E_RNA) where: Base-Base interactions energy: -316.417 where: short stacking energy: -154.317 Base-Backbone interact. energy: -0.217 local terms energy: -143.618895 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -46.188 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: 5 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -442.825374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.825374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.019529 (E_RNA) where: Base-Base interactions energy: -306.012 where: short stacking energy: -126.518 Base-Backbone interact. energy: -0.289 local terms energy: -136.718503 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -40.018 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: 7 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -445.045682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.045682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.027974 (E_RNA) where: Base-Base interactions energy: -305.655 where: short stacking energy: -136.777 Base-Backbone interact. energy: -0.524 local terms energy: -139.848544 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -38.486 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: 5, replica: 6 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -445.288852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.288852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.492402 (E_RNA) where: Base-Base interactions energy: -298.876 where: short stacking energy: -151.989 Base-Backbone interact. energy: 0.788 local terms energy: -150.404449 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -46.622 Dist. restrs. and SS energy: 3.204 (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: 8 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -413.231146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.231146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.038427 (E_RNA) where: Base-Base interactions energy: -289.459 where: short stacking energy: -116.952 Base-Backbone interact. energy: -0.104 local terms energy: -124.475603 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -37.530 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -411.490003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.490003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.735145 (E_RNA) where: Base-Base interactions energy: -288.835 where: short stacking energy: -116.135 Base-Backbone interact. energy: -0.424 local terms energy: -122.476146 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -33.691 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: 9 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -376.850276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.850276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.510565 (E_RNA) where: Base-Base interactions energy: -253.379 where: short stacking energy: -107.113 Base-Backbone interact. energy: -0.073 local terms energy: -125.058404 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -27.963 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -364.596727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.596727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.348977 (E_RNA) where: Base-Base interactions energy: -239.595 where: short stacking energy: -113.484 Base-Backbone interact. energy: -0.002 local terms energy: -125.751995 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -21.698 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -38.136 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: 10, replica: 2 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -329.333726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.333726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.592435 (E_RNA) where: Base-Base interactions energy: -224.240 where: short stacking energy: -100.568 Base-Backbone interact. energy: -1.101 local terms energy: -104.251377 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -9.488 tors. eta vs tors. theta energy: -25.747 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: 1, replica: 3 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -467.873244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.873244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.955558 (E_RNA) where: Base-Base interactions energy: -330.310 where: short stacking energy: -134.597 Base-Backbone interact. energy: -0.965 local terms energy: -136.680700 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -37.287 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: 1 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -458.684787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.684787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.951942 (E_RNA) where: Base-Base interactions energy: -308.547 where: short stacking energy: -148.128 Base-Backbone interact. energy: -0.053 local terms energy: -150.352118 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -44.682 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: 3, replica: 7 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -455.929447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.929447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.300169 (E_RNA) where: Base-Base interactions energy: -311.024 where: short stacking energy: -150.988 Base-Backbone interact. energy: -0.041 local terms energy: -145.235051 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -42.863 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: 5 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -437.568630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.568630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.900264 (E_RNA) where: Base-Base interactions energy: -293.454 where: short stacking energy: -143.513 Base-Backbone interact. energy: -0.850 local terms energy: -143.596750 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -45.801 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -433.300298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.300298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.507087 (E_RNA) where: Base-Base interactions energy: -292.963 where: short stacking energy: -132.811 Base-Backbone interact. energy: -0.224 local terms energy: -140.320780 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -39.896 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -399.338602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.338602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.855246 (E_RNA) where: Base-Base interactions energy: -262.391 where: short stacking energy: -121.538 Base-Backbone interact. energy: -0.100 local terms energy: -137.363473 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -38.454 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -383.341150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.341150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.711629 (E_RNA) where: Base-Base interactions energy: -256.372 where: short stacking energy: -118.530 Base-Backbone interact. energy: -0.943 local terms energy: -126.396653 where: bonds (distance) C4'-P energy: -15.561 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -36.746 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -392.266583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.266583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.471070 (E_RNA) where: Base-Base interactions energy: -266.859 where: short stacking energy: -121.594 Base-Backbone interact. energy: -0.016 local terms energy: -127.596014 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -36.211 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -362.912716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.912716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.598899 (E_RNA) where: Base-Base interactions energy: -248.215 where: short stacking energy: -108.561 Base-Backbone interact. energy: -0.386 local terms energy: -114.998576 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -33.875 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: 10, replica: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -369.658992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.658992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.174615 (E_RNA) where: Base-Base interactions energy: -260.113 where: short stacking energy: -121.201 Base-Backbone interact. energy: -0.500 local terms energy: -109.561234 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -33.915 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: 3 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -480.764322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.764322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.828567 (E_RNA) where: Base-Base interactions energy: -336.306 where: short stacking energy: -144.205 Base-Backbone interact. energy: -0.057 local terms energy: -146.465336 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -40.673 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: 2, replica: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -452.546645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.546645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.608384 (E_RNA) where: Base-Base interactions energy: -311.720 where: short stacking energy: -143.748 Base-Backbone interact. energy: -0.955 local terms energy: -139.933175 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -40.348 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: 1 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -445.208110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.208110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.340331 (E_RNA) where: Base-Base interactions energy: -299.089 where: short stacking energy: -144.923 Base-Backbone interact. energy: -0.027 local terms energy: -146.223807 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -40.909 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: 5 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -450.787858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.787858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.945945 (E_RNA) where: Base-Base interactions energy: -297.630 where: short stacking energy: -146.064 Base-Backbone interact. energy: -0.364 local terms energy: -152.952340 where: bonds (distance) C4'-P energy: -28.696 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -46.923 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -413.924184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.924184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.314707 (E_RNA) where: Base-Base interactions energy: -282.747 where: short stacking energy: -131.933 Base-Backbone interact. energy: 0.469 local terms energy: -132.036454 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -40.173 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: 6, replica: 9 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -403.033091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.033091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.144472 (E_RNA) where: Base-Base interactions energy: -271.480 where: short stacking energy: -122.038 Base-Backbone interact. energy: 0.056 local terms energy: -131.720468 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -35.949 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -382.513915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.513915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.832815 (E_RNA) where: Base-Base interactions energy: -269.940 where: short stacking energy: -137.573 Base-Backbone interact. energy: -0.321 local terms energy: -112.572519 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -19.865 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -36.178 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: 4 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -372.934504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.934504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.544381 (E_RNA) where: Base-Base interactions energy: -250.714 where: short stacking energy: -107.286 Base-Backbone interact. energy: -0.154 local terms energy: -125.676501 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -32.709 Dist. restrs. and SS energy: 3.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -356.294723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.294723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.806302 (E_RNA) where: Base-Base interactions energy: -241.230 where: short stacking energy: -102.413 Base-Backbone interact. energy: 0.461 local terms energy: -116.037435 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -31.549 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -344.998902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.998902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.817844 (E_RNA) where: Base-Base interactions energy: -229.227 where: short stacking energy: -106.830 Base-Backbone interact. energy: -0.473 local terms energy: -116.117199 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -26.052 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: 1, replica: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -476.214239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.214239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.290315 (E_RNA) where: Base-Base interactions energy: -328.386 where: short stacking energy: -141.644 Base-Backbone interact. energy: -0.289 local terms energy: -147.614817 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -39.673 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -455.796304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.796304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.105197 (E_RNA) where: Base-Base interactions energy: -301.003 where: short stacking energy: -138.364 Base-Backbone interact. energy: -0.597 local terms energy: -154.505262 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -42.869 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: 5 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -445.713474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.713474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.031061 (E_RNA) where: Base-Base interactions energy: -307.864 where: short stacking energy: -143.813 Base-Backbone interact. energy: -0.052 local terms energy: -138.115323 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -41.834 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: 4, replica: 1 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -447.410138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.410138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.418790 (E_RNA) where: Base-Base interactions energy: -311.659 where: short stacking energy: -133.363 Base-Backbone interact. energy: -1.390 local terms energy: -136.369632 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -39.694 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: 5, replica: 6 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -425.490237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.490237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.599728 (E_RNA) where: Base-Base interactions energy: -290.017 where: short stacking energy: -142.807 Base-Backbone interact. energy: -0.385 local terms energy: -135.197934 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -40.152 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -396.466812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.466812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.547750 (E_RNA) where: Base-Base interactions energy: -266.425 where: short stacking energy: -134.045 Base-Backbone interact. energy: -0.263 local terms energy: -129.859577 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -38.619 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: 154 Temperature: 1.200000 Total energy: -387.756870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.756870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.341523 (E_RNA) where: Base-Base interactions energy: -271.376 where: short stacking energy: -128.989 Base-Backbone interact. energy: -0.010 local terms energy: -116.955970 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -34.702 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: 8, replica: 8 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -375.336661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.336661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.585125 (E_RNA) where: Base-Base interactions energy: -260.497 where: short stacking energy: -125.571 Base-Backbone interact. energy: -0.131 local terms energy: -114.956277 where: bonds (distance) C4'-P energy: -14.124 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -39.757 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -345.195584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.195584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.414809 (E_RNA) where: Base-Base interactions energy: -236.126 where: short stacking energy: -108.288 Base-Backbone interact. energy: -0.089 local terms energy: -111.199331 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -20.099 flat angles P-C4'-P energy: -9.242 tors. eta vs tors. theta energy: -36.847 Dist. restrs. and SS energy: 2.219 (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: 154 Temperature: 1.350000 Total energy: -335.364961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.364961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.672277 (E_RNA) where: Base-Base interactions energy: -234.406 where: short stacking energy: -105.447 Base-Backbone interact. energy: 0.026 local terms energy: -101.292459 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -20.360 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -25.609 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -476.286747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.286747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.401319 (E_RNA) where: Base-Base interactions energy: -332.562 where: short stacking energy: -145.816 Base-Backbone interact. energy: 0.250 local terms energy: -144.088735 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -39.945 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: 155 Temperature: 0.950000 Total energy: -461.419061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.419061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.503285 (E_RNA) where: Base-Base interactions energy: -313.892 where: short stacking energy: -150.405 Base-Backbone interact. energy: -0.003 local terms energy: -147.609198 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -43.626 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -455.811458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.811458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.957844 (E_RNA) where: Base-Base interactions energy: -311.594 where: short stacking energy: -138.242 Base-Backbone interact. energy: -0.140 local terms energy: -144.223867 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -44.317 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -444.186483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.186483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.378168 (E_RNA) where: Base-Base interactions energy: -310.335 where: short stacking energy: -149.983 Base-Backbone interact. energy: -0.023 local terms energy: -134.020702 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -13.244 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -44.565 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -421.500756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.500756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.730002 (E_RNA) where: Base-Base interactions energy: -279.722 where: short stacking energy: -133.708 Base-Backbone interact. energy: -0.014 local terms energy: -141.993629 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -43.265 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -419.073839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.073839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.171803 (E_RNA) where: Base-Base interactions energy: -282.263 where: short stacking energy: -116.086 Base-Backbone interact. energy: -0.538 local terms energy: -136.371088 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -39.603 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: 9 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -384.574106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.574106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.504695 (E_RNA) where: Base-Base interactions energy: -252.915 where: short stacking energy: -117.294 Base-Backbone interact. energy: -0.289 local terms energy: -132.300932 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -37.562 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -369.741160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.741160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.908782 (E_RNA) where: Base-Base interactions energy: -240.501 where: short stacking energy: -105.593 Base-Backbone interact. energy: -0.315 local terms energy: -130.092195 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -32.816 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -354.826939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.826939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.067842 (E_RNA) where: Base-Base interactions energy: -239.512 where: short stacking energy: -102.270 Base-Backbone interact. energy: -0.410 local terms energy: -115.145463 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -28.041 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -336.282511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.282511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.808464 (E_RNA) where: Base-Base interactions energy: -225.804 where: short stacking energy: -108.652 Base-Backbone interact. energy: 0.454 local terms energy: -111.458728 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -25.812 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: 3 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -473.667247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.667247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.790292 (E_RNA) where: Base-Base interactions energy: -329.354 where: short stacking energy: -147.681 Base-Backbone interact. energy: -0.678 local terms energy: -143.758900 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -44.394 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: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -455.734098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.734098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.931117 (E_RNA) where: Base-Base interactions energy: -308.334 where: short stacking energy: -151.018 Base-Backbone interact. energy: -0.002 local terms energy: -147.595435 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -45.338 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: 1 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -449.276686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.276686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.647194 (E_RNA) where: Base-Base interactions energy: -303.729 where: short stacking energy: -150.938 Base-Backbone interact. energy: -0.020 local terms energy: -145.898769 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -47.229 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: 7 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -438.074610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.074610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.067617 (E_RNA) where: Base-Base interactions energy: -297.793 where: short stacking energy: -142.184 Base-Backbone interact. energy: -0.076 local terms energy: -142.198660 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -42.043 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -423.910147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.910147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.466507 (E_RNA) where: Base-Base interactions energy: -284.892 where: short stacking energy: -135.332 Base-Backbone interact. energy: -0.410 local terms energy: -139.164883 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -42.390 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: 6, replica: 6 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -428.658202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.658202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.701207 (E_RNA) where: Base-Base interactions energy: -285.844 where: short stacking energy: -138.849 Base-Backbone interact. energy: 0.307 local terms energy: -143.164489 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -43.199 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -408.747629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.747629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.039327 (E_RNA) where: Base-Base interactions energy: -279.792 where: short stacking energy: -129.770 Base-Backbone interact. energy: -0.575 local terms energy: -128.672760 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -34.075 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -408.118149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.118149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.701094 (E_RNA) where: Base-Base interactions energy: -266.063 where: short stacking energy: -122.788 Base-Backbone interact. energy: 1.131 local terms energy: -143.768565 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -40.041 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: 2 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -361.276014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.276014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.986802 (E_RNA) where: Base-Base interactions energy: -249.880 where: short stacking energy: -116.152 Base-Backbone interact. energy: -0.352 local terms energy: -113.755592 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -12.692 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -34.086 Dist. restrs. and SS energy: 2.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -346.555879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.555879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.861188 (E_RNA) where: Base-Base interactions energy: -232.636 where: short stacking energy: -112.481 Base-Backbone interact. energy: -0.059 local terms energy: -114.165648 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -31.284 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: 1, replica: 3 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -474.790572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.790572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.866689 (E_RNA) where: Base-Base interactions energy: -329.784 where: short stacking energy: -141.431 Base-Backbone interact. energy: 0.430 local terms energy: -145.513011 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -41.289 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -450.913633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.913633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.957282 (E_RNA) where: Base-Base interactions energy: -308.885 where: short stacking energy: -155.927 Base-Backbone interact. energy: -0.005 local terms energy: -142.067223 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -44.220 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: 5 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -465.878676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.878676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.068768 (E_RNA) where: Base-Base interactions energy: -315.490 where: short stacking energy: -147.257 Base-Backbone interact. energy: -0.293 local terms energy: -150.286370 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -46.851 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: 7 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -443.385680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.385680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.479982 (E_RNA) where: Base-Base interactions energy: -305.831 where: short stacking energy: -146.934 Base-Backbone interact. energy: -0.030 local terms energy: -137.618338 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -45.889 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -434.309274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.309274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.228233 (E_RNA) where: Base-Base interactions energy: -297.499 where: short stacking energy: -129.748 Base-Backbone interact. energy: -0.169 local terms energy: -137.560508 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -39.442 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: 6, replica: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -423.358655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.358655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.560705 (E_RNA) where: Base-Base interactions energy: -293.964 where: short stacking energy: -140.411 Base-Backbone interact. energy: -0.351 local terms energy: -129.245989 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -46.259 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -406.375419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.375419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.568799 (E_RNA) where: Base-Base interactions energy: -273.759 where: short stacking energy: -127.784 Base-Backbone interact. energy: -0.285 local terms energy: -132.524722 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -35.711 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -364.748975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.748975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.695034 (E_RNA) where: Base-Base interactions energy: -237.082 where: short stacking energy: -103.151 Base-Backbone interact. energy: -0.516 local terms energy: -129.097330 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -31.851 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: 9, replica: 9 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -380.343619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.343619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.547346 (E_RNA) where: Base-Base interactions energy: -255.360 where: short stacking energy: -113.802 Base-Backbone interact. energy: -0.455 local terms energy: -124.732610 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -21.524 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -31.675 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: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -343.599592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.599592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.997763 (E_RNA) where: Base-Base interactions energy: -235.408 where: short stacking energy: -113.074 Base-Backbone interact. energy: 2.751 local terms energy: -111.340670 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -15.854 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -33.670 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: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -475.041072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.041072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.080515 (E_RNA) where: Base-Base interactions energy: -326.793 where: short stacking energy: -140.486 Base-Backbone interact. energy: -0.144 local terms energy: -148.143227 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -40.000 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -459.035393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.035393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.142453 (E_RNA) where: Base-Base interactions energy: -312.741 where: short stacking energy: -143.758 Base-Backbone interact. energy: -0.003 local terms energy: -146.397886 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -44.458 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -447.314974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.314974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.482922 (E_RNA) where: Base-Base interactions energy: -304.900 where: short stacking energy: -144.034 Base-Backbone interact. energy: -0.081 local terms energy: -143.502412 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -41.899 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -439.997028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.997028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.251719 (E_RNA) where: Base-Base interactions energy: -294.237 where: short stacking energy: -139.201 Base-Backbone interact. energy: -0.688 local terms energy: -146.326165 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -43.165 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -437.368487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.368487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.784041 (E_RNA) where: Base-Base interactions energy: -306.043 where: short stacking energy: -124.256 Base-Backbone interact. energy: -2.049 local terms energy: -129.692325 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -35.515 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -382.739992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.739992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.263587 (E_RNA) where: Base-Base interactions energy: -256.170 where: short stacking energy: -122.369 Base-Backbone interact. energy: -0.200 local terms energy: -126.894337 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -21.486 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -32.493 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: 7, replica: 2 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -400.980857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.980857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.799950 (E_RNA) where: Base-Base interactions energy: -276.079 where: short stacking energy: -125.695 Base-Backbone interact. energy: -0.022 local terms energy: -126.698596 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -39.859 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -369.764426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.764426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.987697 (E_RNA) where: Base-Base interactions energy: -239.748 where: short stacking energy: -111.273 Base-Backbone interact. energy: 0.105 local terms energy: -130.344764 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -31.211 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: 9 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -362.523499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.523499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.803062 (E_RNA) where: Base-Base interactions energy: -241.446 where: short stacking energy: -107.573 Base-Backbone interact. energy: -0.130 local terms energy: -122.227088 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -21.422 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -33.040 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: 10, replica: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -348.341756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.341756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.521283 (E_RNA) where: Base-Base interactions energy: -232.389 where: short stacking energy: -102.961 Base-Backbone interact. energy: -0.349 local terms energy: -115.782449 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -28.410 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -487.074720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.074720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.225788 (E_RNA) where: Base-Base interactions energy: -333.596 where: short stacking energy: -140.443 Base-Backbone interact. energy: -0.423 local terms energy: -153.207105 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -39.738 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -463.221021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.221021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.317254 (E_RNA) where: Base-Base interactions energy: -316.954 where: short stacking energy: -152.502 Base-Backbone interact. energy: -0.001 local terms energy: -146.362809 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -46.186 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -453.151575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.151575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.068534 (E_RNA) where: Base-Base interactions energy: -304.039 where: short stacking energy: -139.107 Base-Backbone interact. energy: -0.103 local terms energy: -149.926565 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -47.332 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -439.939114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.939114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.263363 (E_RNA) where: Base-Base interactions energy: -290.716 where: short stacking energy: -127.306 Base-Backbone interact. energy: -1.190 local terms energy: -148.357573 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -42.076 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -433.526272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.526272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.552804 (E_RNA) where: Base-Base interactions energy: -297.848 where: short stacking energy: -127.408 Base-Backbone interact. energy: -0.265 local terms energy: -135.439658 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -37.166 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -415.921554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.921554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.100568 (E_RNA) where: Base-Base interactions energy: -282.473 where: short stacking energy: -128.408 Base-Backbone interact. energy: -0.796 local terms energy: -132.831962 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -40.282 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: 10 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -364.485469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.485469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.986636 (E_RNA) where: Base-Base interactions energy: -241.506 where: short stacking energy: -100.256 Base-Backbone interact. energy: -2.060 local terms energy: -123.421121 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -32.892 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -387.216635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.216635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.799290 (E_RNA) where: Base-Base interactions energy: -258.499 where: short stacking energy: -128.003 Base-Backbone interact. energy: -0.222 local terms energy: -129.078680 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -36.984 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: 6 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -342.589088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.589088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.744650 (E_RNA) where: Base-Base interactions energy: -227.113 where: short stacking energy: -104.734 Base-Backbone interact. energy: -0.715 local terms energy: -116.916096 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -21.491 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -33.571 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -358.971697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.971697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.872865 (E_RNA) where: Base-Base interactions energy: -248.965 where: short stacking energy: -94.086 Base-Backbone interact. energy: -0.709 local terms energy: -110.199266 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -25.280 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -469.614906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.614906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.841157 (E_RNA) where: Base-Base interactions energy: -315.619 where: short stacking energy: -149.915 Base-Backbone interact. energy: -0.156 local terms energy: -154.066992 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -41.811 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -477.673149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.673149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.936014 (E_RNA) where: Base-Base interactions energy: -329.857 where: short stacking energy: -140.135 Base-Backbone interact. energy: -0.618 local terms energy: -147.461009 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -40.034 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: 7 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -459.892286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.892286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.049376 (E_RNA) where: Base-Base interactions energy: -319.351 where: short stacking energy: -152.727 Base-Backbone interact. energy: -0.023 local terms energy: -140.675843 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -47.750 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -453.580911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.580911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.211456 (E_RNA) where: Base-Base interactions energy: -308.530 where: short stacking energy: -134.272 Base-Backbone interact. energy: -0.004 local terms energy: -146.678133 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -42.210 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: 5, replica: 4 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -444.634931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.634931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.809071 (E_RNA) where: Base-Base interactions energy: -302.742 where: short stacking energy: -127.755 Base-Backbone interact. energy: -2.121 local terms energy: -139.945936 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -34.667 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: 2 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -402.748075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.748075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.262127 (E_RNA) where: Base-Base interactions energy: -275.082 where: short stacking energy: -126.636 Base-Backbone interact. energy: 0.470 local terms energy: -128.649939 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -32.974 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: 7, replica: 10 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -393.865412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.865412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.090596 (E_RNA) where: Base-Base interactions energy: -254.803 where: short stacking energy: -122.288 Base-Backbone interact. energy: -0.159 local terms energy: -139.128921 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -34.885 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: 160 Temperature: 1.250000 Total energy: -368.993020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.993020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.412903 (E_RNA) where: Base-Base interactions energy: -241.148 where: short stacking energy: -116.279 Base-Backbone interact. energy: -0.438 local terms energy: -127.826593 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -37.297 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -369.290722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.290722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.913658 (E_RNA) where: Base-Base interactions energy: -255.838 where: short stacking energy: -110.377 Base-Backbone interact. energy: -0.520 local terms energy: -113.555781 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -7.494 tors. eta vs tors. theta energy: -29.529 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: 10, replica: 6 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -353.528952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.528952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.284745 (E_RNA) where: Base-Base interactions energy: -240.938 where: short stacking energy: -105.238 Base-Backbone interact. energy: -0.365 local terms energy: -112.981754 where: bonds (distance) C4'-P energy: -13.942 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -28.917 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -468.145321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.145321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.255013 (E_RNA) where: Base-Base interactions energy: -316.460 where: short stacking energy: -143.723 Base-Backbone interact. energy: -1.063 local terms energy: -150.731817 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -42.791 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: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -464.643649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.643649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.691737 (E_RNA) where: Base-Base interactions energy: -310.429 where: short stacking energy: -152.230 Base-Backbone interact. energy: -0.224 local terms energy: -154.038887 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -45.435 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -465.119430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.119430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.146140 (E_RNA) where: Base-Base interactions energy: -324.460 where: short stacking energy: -135.818 Base-Backbone interact. energy: -0.460 local terms energy: -140.226505 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -41.257 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: 4 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -455.337365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.337365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.545220 (E_RNA) where: Base-Base interactions energy: -310.507 where: short stacking energy: -133.200 Base-Backbone interact. energy: -0.807 local terms energy: -144.231634 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -38.599 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: 5 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -437.838507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.838507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.362112 (E_RNA) where: Base-Base interactions energy: -304.488 where: short stacking energy: -132.388 Base-Backbone interact. energy: -0.008 local terms energy: -133.866009 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -41.766 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: 2 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -425.277191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.277191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.960286 (E_RNA) where: Base-Base interactions energy: -288.313 where: short stacking energy: -123.674 Base-Backbone interact. energy: -0.242 local terms energy: -137.404820 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -34.624 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -375.233064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.233064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.611872 (E_RNA) where: Base-Base interactions energy: -254.407 where: short stacking energy: -118.529 Base-Backbone interact. energy: -0.627 local terms energy: -120.577445 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -29.424 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -370.959776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.959776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.130748 (E_RNA) where: Base-Base interactions energy: -239.991 where: short stacking energy: -109.627 Base-Backbone interact. energy: -0.142 local terms energy: -130.997815 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -31.522 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -368.654014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.654014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.004721 (E_RNA) where: Base-Base interactions energy: -252.211 where: short stacking energy: -118.532 Base-Backbone interact. energy: -0.080 local terms energy: -118.713459 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -34.195 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -384.870658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.870658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.432305 (E_RNA) where: Base-Base interactions energy: -265.626 where: short stacking energy: -113.238 Base-Backbone interact. energy: 0.310 local terms energy: -120.116389 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -17.311 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -34.436 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -471.548207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.548207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.635173 (E_RNA) where: Base-Base interactions energy: -319.769 where: short stacking energy: -152.715 Base-Backbone interact. energy: -0.597 local terms energy: -151.269357 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -45.746 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: 7 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -440.911720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.911720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.629068 (E_RNA) where: Base-Base interactions energy: -299.265 where: short stacking energy: -133.747 Base-Backbone interact. energy: -0.120 local terms energy: -143.244279 where: bonds (distance) C4'-P energy: -29.959 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -40.074 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -467.080027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.080027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.128474 (E_RNA) where: Base-Base interactions energy: -325.542 where: short stacking energy: -129.082 Base-Backbone interact. energy: -0.880 local terms energy: -140.706893 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -40.119 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -439.423535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.423535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.574207 (E_RNA) where: Base-Base interactions energy: -312.057 where: short stacking energy: -132.686 Base-Backbone interact. energy: -0.457 local terms energy: -127.060308 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -33.633 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -425.760600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.760600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.992243 (E_RNA) where: Base-Base interactions energy: -294.822 where: short stacking energy: -137.004 Base-Backbone interact. energy: -0.187 local terms energy: -130.982449 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -41.536 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -391.657165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.657165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.047870 (E_RNA) where: Base-Base interactions energy: -264.145 where: short stacking energy: -121.372 Base-Backbone interact. energy: -0.330 local terms energy: -127.573056 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -34.164 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: 10 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -375.626044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.626044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.241956 (E_RNA) where: Base-Base interactions energy: -249.924 where: short stacking energy: -118.046 Base-Backbone interact. energy: -0.239 local terms energy: -126.078631 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -23.458 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -34.614 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: 8, replica: 8 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -375.217700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.217700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.772216 (E_RNA) where: Base-Base interactions energy: -253.269 where: short stacking energy: -120.898 Base-Backbone interact. energy: -0.284 local terms energy: -122.219571 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -35.757 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: 9, replica: 6 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -375.162805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.162805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.456254 (E_RNA) where: Base-Base interactions energy: -241.348 where: short stacking energy: -119.514 Base-Backbone interact. energy: -0.062 local terms energy: -134.046333 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -36.158 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -345.125021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.125021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.178806 (E_RNA) where: Base-Base interactions energy: -228.126 where: short stacking energy: -104.948 Base-Backbone interact. energy: -0.168 local terms energy: -117.883980 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: -28.704 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -467.073604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.073604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.092372 (E_RNA) where: Base-Base interactions energy: -311.988 where: short stacking energy: -151.042 Base-Backbone interact. energy: -0.743 local terms energy: -154.361340 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -44.763 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: 4 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -455.727201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.727201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.400296 (E_RNA) where: Base-Base interactions energy: -315.414 where: short stacking energy: -126.714 Base-Backbone interact. energy: -0.297 local terms energy: -141.689167 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -39.301 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -440.208801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.208801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.539524 (E_RNA) where: Base-Base interactions energy: -294.458 where: short stacking energy: -135.470 Base-Backbone interact. energy: -0.038 local terms energy: -146.043710 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -39.196 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -446.913421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.913421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.054756 (E_RNA) where: Base-Base interactions energy: -303.550 where: short stacking energy: -144.160 Base-Backbone interact. energy: -0.546 local terms energy: -142.958820 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -44.378 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: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -452.600742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.600742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.767819 (E_RNA) where: Base-Base interactions energy: -310.300 where: short stacking energy: -131.173 Base-Backbone interact. energy: -0.704 local terms energy: -141.763816 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -40.374 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: 6, replica: 10 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -390.306850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.306850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.594305 (E_RNA) where: Base-Base interactions energy: -262.296 where: short stacking energy: -112.220 Base-Backbone interact. energy: -0.917 local terms energy: -127.380374 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -32.208 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -364.046878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.046878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.264743 (E_RNA) where: Base-Base interactions energy: -231.113 where: short stacking energy: -106.402 Base-Backbone interact. energy: -0.242 local terms energy: -132.908971 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -32.899 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -386.590213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.590213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.508399 (E_RNA) where: Base-Base interactions energy: -266.683 where: short stacking energy: -113.597 Base-Backbone interact. energy: -0.370 local terms energy: -120.456008 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -34.783 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -349.494285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.494285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.674869 (E_RNA) where: Base-Base interactions energy: -232.015 where: short stacking energy: -113.793 Base-Backbone interact. energy: 1.984 local terms energy: -119.643923 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -23.022 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -32.818 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: 9 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -368.023933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.023933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.085783 (E_RNA) where: Base-Base interactions energy: -256.086 where: short stacking energy: -112.546 Base-Backbone interact. energy: -0.345 local terms energy: -113.654459 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -37.841 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -473.993138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.993138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.150996 (E_RNA) where: Base-Base interactions energy: -320.689 where: short stacking energy: -155.994 Base-Backbone interact. energy: 0.426 local terms energy: -153.887586 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -43.188 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: 4 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -471.054561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.054561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.160706 (E_RNA) where: Base-Base interactions energy: -321.557 where: short stacking energy: -138.312 Base-Backbone interact. energy: -0.345 local terms energy: -149.259066 where: bonds (distance) C4'-P energy: -30.604 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -40.217 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -445.612316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.612316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.709768 (E_RNA) where: Base-Base interactions energy: -301.858 where: short stacking energy: -133.441 Base-Backbone interact. energy: -0.243 local terms energy: -143.608452 where: bonds (distance) C4'-P energy: -30.046 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -39.257 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: 7 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -450.805226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.805226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.892446 (E_RNA) where: Base-Base interactions energy: -310.037 where: short stacking energy: -141.455 Base-Backbone interact. energy: -0.207 local terms energy: -142.648437 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -44.766 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -443.638810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.638810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.218911 (E_RNA) where: Base-Base interactions energy: -311.222 where: short stacking energy: -132.660 Base-Backbone interact. energy: 0.030 local terms energy: -133.027389 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -36.269 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: 6, replica: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -421.734893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.734893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.799880 (E_RNA) where: Base-Base interactions energy: -287.490 where: short stacking energy: -127.348 Base-Backbone interact. energy: -0.549 local terms energy: -133.760363 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -41.788 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -381.062468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.062468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.567328 (E_RNA) where: Base-Base interactions energy: -243.633 where: short stacking energy: -117.068 Base-Backbone interact. energy: -1.215 local terms energy: -136.719196 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -33.517 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -359.522221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.522221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.820033 (E_RNA) where: Base-Base interactions energy: -244.106 where: short stacking energy: -118.820 Base-Backbone interact. energy: -0.345 local terms energy: -115.368619 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -29.996 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: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -391.511347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.511347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.036541 (E_RNA) where: Base-Base interactions energy: -254.755 where: short stacking energy: -103.602 Base-Backbone interact. energy: -0.261 local terms energy: -137.021150 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -39.691 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -352.577246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.577246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.936539 (E_RNA) where: Base-Base interactions energy: -231.717 where: short stacking energy: -108.350 Base-Backbone interact. energy: 0.043 local terms energy: -121.263264 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -29.364 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: 1, replica: 1 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -478.468719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.468719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.492268 (E_RNA) where: Base-Base interactions energy: -319.076 where: short stacking energy: -151.599 Base-Backbone interact. energy: -0.418 local terms energy: -158.998605 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -45.074 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -463.840361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.840361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.859407 (E_RNA) where: Base-Base interactions energy: -313.627 where: short stacking energy: -146.052 Base-Backbone interact. energy: -0.368 local terms energy: -149.864197 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -40.794 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -462.973516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.973516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.977747 (E_RNA) where: Base-Base interactions energy: -318.175 where: short stacking energy: -131.739 Base-Backbone interact. energy: -0.872 local terms energy: -143.930523 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -39.200 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -459.392719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.392719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.553735 (E_RNA) where: Base-Base interactions energy: -324.026 where: short stacking energy: -138.595 Base-Backbone interact. energy: -0.183 local terms energy: -135.344057 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -15.560 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -40.021 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: 7 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -428.175393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.175393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.489893 (E_RNA) where: Base-Base interactions energy: -296.225 where: short stacking energy: -141.873 Base-Backbone interact. energy: -0.026 local terms energy: -132.238536 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -42.369 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: 6, replica: 10 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -421.363453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.363453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.668325 (E_RNA) where: Base-Base interactions energy: -273.268 where: short stacking energy: -126.185 Base-Backbone interact. energy: -0.005 local terms energy: -148.394860 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -45.370 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -405.084816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.084816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.971591 (E_RNA) where: Base-Base interactions energy: -274.552 where: short stacking energy: -114.268 Base-Backbone interact. energy: -0.344 local terms energy: -131.075208 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -37.595 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -402.451564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.451564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.753947 (E_RNA) where: Base-Base interactions energy: -284.563 where: short stacking energy: -124.676 Base-Backbone interact. energy: -0.188 local terms energy: -118.003261 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -38.159 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: 5 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -327.790656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.790656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.259201 (E_RNA) where: Base-Base interactions energy: -225.301 where: short stacking energy: -102.268 Base-Backbone interact. energy: -0.143 local terms energy: -102.815360 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -23.093 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -331.664949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.664949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.183985 (E_RNA) where: Base-Base interactions energy: -225.554 where: short stacking energy: -106.451 Base-Backbone interact. energy: -0.025 local terms energy: -106.604987 where: bonds (distance) C4'-P energy: -14.465 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -19.898 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -29.905 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: 1, replica: 2 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -473.109393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.109393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.338195 (E_RNA) where: Base-Base interactions energy: -336.832 where: short stacking energy: -145.612 Base-Backbone interact. energy: 0.202 local terms energy: -136.708008 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -39.065 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: 2, replica: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -468.264746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.264746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.482781 (E_RNA) where: Base-Base interactions energy: -318.066 where: short stacking energy: -154.346 Base-Backbone interact. energy: -0.003 local terms energy: -150.414291 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -45.858 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -464.837285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.837285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.971625 (E_RNA) where: Base-Base interactions energy: -320.644 where: short stacking energy: -141.438 Base-Backbone interact. energy: -0.587 local terms energy: -143.741223 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -41.003 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: 4 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -455.350027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.350027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.571959 (E_RNA) where: Base-Base interactions energy: -313.029 where: short stacking energy: -136.242 Base-Backbone interact. energy: -0.815 local terms energy: -141.728438 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -38.709 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -439.031211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.031211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.028105 (E_RNA) where: Base-Base interactions energy: -308.701 where: short stacking energy: -130.774 Base-Backbone interact. energy: -0.245 local terms energy: -132.081730 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -39.379 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -417.561670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.561670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.741661 (E_RNA) where: Base-Base interactions energy: -287.484 where: short stacking energy: -123.070 Base-Backbone interact. energy: -0.576 local terms energy: -129.681108 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -37.790 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: 7, replica: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -415.788926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.788926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.001172 (E_RNA) where: Base-Base interactions energy: -280.545 where: short stacking energy: -136.517 Base-Backbone interact. energy: -0.125 local terms energy: -135.330751 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -41.506 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: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -400.398298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.398298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.678411 (E_RNA) where: Base-Base interactions energy: -269.230 where: short stacking energy: -122.321 Base-Backbone interact. energy: -0.020 local terms energy: -131.428256 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -39.814 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: 6 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -370.956290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.956290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.066448 (E_RNA) where: Base-Base interactions energy: -254.544 where: short stacking energy: -113.242 Base-Backbone interact. energy: -0.810 local terms energy: -115.712271 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -33.256 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -346.134068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.134068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.548629 (E_RNA) where: Base-Base interactions energy: -223.719 where: short stacking energy: -113.892 Base-Backbone interact. energy: -0.023 local terms energy: -122.806011 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -31.762 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -477.687225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.687225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.920160 (E_RNA) where: Base-Base interactions energy: -326.372 where: short stacking energy: -147.270 Base-Backbone interact. energy: 0.413 local terms energy: -151.961329 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -39.593 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -443.360037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.360037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.448357 (E_RNA) where: Base-Base interactions energy: -297.745 where: short stacking energy: -132.201 Base-Backbone interact. energy: 0.526 local terms energy: -146.228695 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -36.375 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -445.095949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.095949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.130869 (E_RNA) where: Base-Base interactions energy: -304.549 where: short stacking energy: -148.816 Base-Backbone interact. energy: -0.311 local terms energy: -142.270607 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -43.364 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: 4, replica: 7 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -448.090029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.090029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.247095 (E_RNA) where: Base-Base interactions energy: -309.671 where: short stacking energy: -130.480 Base-Backbone interact. energy: -0.429 local terms energy: -138.147099 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -41.460 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: 4 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -457.542373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.542373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.773577 (E_RNA) where: Base-Base interactions energy: -319.496 where: short stacking energy: -134.281 Base-Backbone interact. energy: -0.921 local terms energy: -137.355806 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -39.048 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: 10 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -436.212905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.212905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.329710 (E_RNA) where: Base-Base interactions energy: -302.145 where: short stacking energy: -124.959 Base-Backbone interact. energy: -0.157 local terms energy: -134.027212 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -32.992 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: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -399.201359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.201359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.520743 (E_RNA) where: Base-Base interactions energy: -275.863 where: short stacking energy: -127.643 Base-Backbone interact. energy: -1.196 local terms energy: -122.461385 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -18.310 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -39.344 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -389.841213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.841213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.902413 (E_RNA) where: Base-Base interactions energy: -264.285 where: short stacking energy: -129.454 Base-Backbone interact. energy: -0.251 local terms energy: -128.366206 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -38.981 Dist. restrs. and SS energy: 3.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -387.432071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.432071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.553403 (E_RNA) where: Base-Base interactions energy: -260.620 where: short stacking energy: -117.212 Base-Backbone interact. energy: 0.912 local terms energy: -129.845251 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -22.815 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -36.971 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: 5 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -355.267829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.267829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.527198 (E_RNA) where: Base-Base interactions energy: -234.967 where: short stacking energy: -116.845 Base-Backbone interact. energy: -0.315 local terms energy: -120.245102 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -31.195 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: 1, replica: 2 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -474.022907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.022907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.078658 (E_RNA) where: Base-Base interactions energy: -323.817 where: short stacking energy: -143.822 Base-Backbone interact. energy: -0.930 local terms energy: -149.331540 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -39.629 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -443.905320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.905320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.037137 (E_RNA) where: Base-Base interactions energy: -305.772 where: short stacking energy: -147.405 Base-Backbone interact. energy: -0.077 local terms energy: -138.188357 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -36.668 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: 7 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -450.148728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.148728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.178590 (E_RNA) where: Base-Base interactions energy: -306.860 where: short stacking energy: -139.088 Base-Backbone interact. energy: -0.107 local terms energy: -143.211481 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -38.572 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: 1 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -459.141956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.141956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.401607 (E_RNA) where: Base-Base interactions energy: -309.626 where: short stacking energy: -138.932 Base-Backbone interact. energy: -0.002 local terms energy: -149.773311 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -46.894 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: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -453.013296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.013296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.150245 (E_RNA) where: Base-Base interactions energy: -322.210 where: short stacking energy: -136.714 Base-Backbone interact. energy: -0.241 local terms energy: -130.698770 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -39.464 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: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -416.739900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.739900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.098456 (E_RNA) where: Base-Base interactions energy: -283.825 where: short stacking energy: -127.836 Base-Backbone interact. energy: -0.420 local terms energy: -132.854315 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -41.440 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -423.323640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.323640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.315047 (E_RNA) where: Base-Base interactions energy: -283.628 where: short stacking energy: -137.815 Base-Backbone interact. energy: -0.635 local terms energy: -140.052570 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -41.888 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -365.658257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.658257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.383291 (E_RNA) where: Base-Base interactions energy: -253.084 where: short stacking energy: -114.634 Base-Backbone interact. energy: -0.558 local terms energy: -113.741372 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -31.667 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -362.368716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.368716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.522901 (E_RNA) where: Base-Base interactions energy: -251.794 where: short stacking energy: -110.364 Base-Backbone interact. energy: -0.823 local terms energy: -109.906383 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -30.728 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -345.820234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.820234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.919336 (E_RNA) where: Base-Base interactions energy: -234.277 where: short stacking energy: -86.189 Base-Backbone interact. energy: -0.643 local terms energy: -111.998869 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -20.323 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -480.782919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.782919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.867753 (E_RNA) where: Base-Base interactions energy: -335.202 where: short stacking energy: -146.293 Base-Backbone interact. energy: 1.158 local terms energy: -146.823828 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -39.676 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: 169 Temperature: 0.950000 Total energy: -457.365405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.365405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.562706 (E_RNA) where: Base-Base interactions energy: -318.743 where: short stacking energy: -131.075 Base-Backbone interact. energy: -0.204 local terms energy: -138.615906 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -36.910 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: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -450.779150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.779150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.011671 (E_RNA) where: Base-Base interactions energy: -310.677 where: short stacking energy: -128.082 Base-Backbone interact. energy: -0.047 local terms energy: -140.286987 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -32.933 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -36.354 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -452.733393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.733393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.163679 (E_RNA) where: Base-Base interactions energy: -308.714 where: short stacking energy: -137.464 Base-Backbone interact. energy: -0.300 local terms energy: -144.149838 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -41.234 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: 5, replica: 4 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -420.999298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.999298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.345637 (E_RNA) where: Base-Base interactions energy: -287.998 where: short stacking energy: -120.713 Base-Backbone interact. energy: -0.707 local terms energy: -132.641125 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -31.138 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: 9 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -417.848172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.848172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.708386 (E_RNA) where: Base-Base interactions energy: -271.294 where: short stacking energy: -129.982 Base-Backbone interact. energy: -0.995 local terms energy: -146.419298 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -40.962 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -382.371635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.371635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.501464 (E_RNA) where: Base-Base interactions energy: -253.111 where: short stacking energy: -125.308 Base-Backbone interact. energy: -0.637 local terms energy: -128.753734 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -19.567 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -37.506 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: 8 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -358.376768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.376768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.169980 (E_RNA) where: Base-Base interactions energy: -246.546 where: short stacking energy: -108.258 Base-Backbone interact. energy: 5.977 local terms energy: -119.601059 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -33.865 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -368.257575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.257575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.861045 (E_RNA) where: Base-Base interactions energy: -263.028 where: short stacking energy: -114.037 Base-Backbone interact. energy: -2.949 local terms energy: -102.883962 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -13.148 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: -35.553 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: 10, replica: 6 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -376.883474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.883474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.381199 (E_RNA) where: Base-Base interactions energy: -267.092 where: short stacking energy: -96.395 Base-Backbone interact. energy: -0.285 local terms energy: -110.004218 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -26.202 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: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -474.300126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.300126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.375745 (E_RNA) where: Base-Base interactions energy: -324.626 where: short stacking energy: -146.837 Base-Backbone interact. energy: -0.656 local terms energy: -149.094124 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -41.329 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: 3 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -475.936599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.936599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.072347 (E_RNA) where: Base-Base interactions energy: -326.986 where: short stacking energy: -139.941 Base-Backbone interact. energy: -0.850 local terms energy: -148.235884 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -41.626 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: 1 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -459.266328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.266328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.508417 (E_RNA) where: Base-Base interactions energy: -316.487 where: short stacking energy: -134.997 Base-Backbone interact. energy: -0.170 local terms energy: -142.850835 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -39.604 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: 170 Temperature: 1.050000 Total energy: -460.029222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.029222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.175288 (E_RNA) where: Base-Base interactions energy: -317.867 where: short stacking energy: -139.786 Base-Backbone interact. energy: -0.059 local terms energy: -142.248877 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -40.106 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -426.126025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.126025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.358540 (E_RNA) where: Base-Base interactions energy: -281.794 where: short stacking energy: -134.814 Base-Backbone interact. energy: -0.272 local terms energy: -144.292756 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -40.817 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: 4 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -422.410552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.410552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.810423 (E_RNA) where: Base-Base interactions energy: -288.996 where: short stacking energy: -130.017 Base-Backbone interact. energy: -0.380 local terms energy: -133.434443 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -40.219 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: 8 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -373.298654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.298654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.409458 (E_RNA) where: Base-Base interactions energy: -245.919 where: short stacking energy: -118.573 Base-Backbone interact. energy: -0.232 local terms energy: -129.258567 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -30.955 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -364.663917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.663917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.866471 (E_RNA) where: Base-Base interactions energy: -259.910 where: short stacking energy: -128.323 Base-Backbone interact. energy: -0.688 local terms energy: -106.268110 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -18.565 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -34.882 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: 9, replica: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -359.101797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.101797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.362125 (E_RNA) where: Base-Base interactions energy: -245.485 where: short stacking energy: -119.264 Base-Backbone interact. energy: -0.128 local terms energy: -113.749335 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -19.149 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -30.003 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -351.514190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.514190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.707807 (E_RNA) where: Base-Base interactions energy: -234.014 where: short stacking energy: -111.554 Base-Backbone interact. energy: -0.808 local terms energy: -116.885656 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -31.540 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -484.503225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.503225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.509327 (E_RNA) where: Base-Base interactions energy: -328.676 where: short stacking energy: -136.976 Base-Backbone interact. energy: -0.156 local terms energy: -155.677608 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -30.697 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -40.090 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -473.181004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.181004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.548657 (E_RNA) where: Base-Base interactions energy: -321.465 where: short stacking energy: -141.965 Base-Backbone interact. energy: 0.187 local terms energy: -152.270541 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -39.745 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -461.180063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.180063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.449938 (E_RNA) where: Base-Base interactions energy: -322.457 where: short stacking energy: -138.041 Base-Backbone interact. energy: -0.414 local terms energy: -138.578204 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -39.579 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: 171 Temperature: 1.050000 Total energy: -458.893368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.893368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.124514 (E_RNA) where: Base-Base interactions energy: -322.090 where: short stacking energy: -137.177 Base-Backbone interact. energy: -0.249 local terms energy: -136.784743 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -39.724 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: 171 Temperature: 1.100000 Total energy: -430.532248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.532248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.399197 (E_RNA) where: Base-Base interactions energy: -294.185 where: short stacking energy: -139.124 Base-Backbone interact. energy: -0.153 local terms energy: -137.061288 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -40.483 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -417.693299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.693299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.120862 (E_RNA) where: Base-Base interactions energy: -269.554 where: short stacking energy: -119.748 Base-Backbone interact. energy: -0.528 local terms energy: -148.039089 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -38.530 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: 8 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -405.154120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.154120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.618792 (E_RNA) where: Base-Base interactions energy: -275.277 where: short stacking energy: -130.960 Base-Backbone interact. energy: -0.135 local terms energy: -132.206509 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -32.742 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -357.518944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.518944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.940231 (E_RNA) where: Base-Base interactions energy: -230.680 where: short stacking energy: -105.396 Base-Backbone interact. energy: -0.269 local terms energy: -126.991628 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -30.498 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: 9, replica: 6 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -356.467623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.467623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.681746 (E_RNA) where: Base-Base interactions energy: -250.333 where: short stacking energy: -116.981 Base-Backbone interact. energy: 0.069 local terms energy: -106.417938 where: bonds (distance) C4'-P energy: -10.808 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -27.393 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -364.249756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.249756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.740322 (E_RNA) where: Base-Base interactions energy: -241.569 where: short stacking energy: -119.330 Base-Backbone interact. energy: -0.083 local terms energy: -123.088388 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -33.185 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -475.902564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.902564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.111614 (E_RNA) where: Base-Base interactions energy: -327.151 where: short stacking energy: -138.751 Base-Backbone interact. energy: -0.128 local terms energy: -148.832736 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -39.050 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: 1 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -459.647247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.647247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.759742 (E_RNA) where: Base-Base interactions energy: -319.169 where: short stacking energy: -137.210 Base-Backbone interact. energy: -0.450 local terms energy: -140.140549 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -39.215 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -461.652448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.652448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.753686 (E_RNA) where: Base-Base interactions energy: -322.275 where: short stacking energy: -138.316 Base-Backbone interact. energy: -0.450 local terms energy: -139.028896 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -40.386 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -462.032434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.032434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.225430 (E_RNA) where: Base-Base interactions energy: -318.538 where: short stacking energy: -140.845 Base-Backbone interact. energy: -0.470 local terms energy: -143.216761 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -40.376 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: 9 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -436.696368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.696368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.122149 (E_RNA) where: Base-Base interactions energy: -293.626 where: short stacking energy: -145.533 Base-Backbone interact. energy: -0.296 local terms energy: -143.199851 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -43.612 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: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -416.734837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.734837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.815295 (E_RNA) where: Base-Base interactions energy: -292.411 where: short stacking energy: -137.140 Base-Backbone interact. energy: -0.519 local terms energy: -123.885427 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -41.320 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -363.449979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.449979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.488917 (E_RNA) where: Base-Base interactions energy: -243.668 where: short stacking energy: -123.227 Base-Backbone interact. energy: -0.507 local terms energy: -120.313465 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -32.902 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -368.596806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.596806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.743140 (E_RNA) where: Base-Base interactions energy: -243.725 where: short stacking energy: -111.578 Base-Backbone interact. energy: -1.008 local terms energy: -124.011021 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -32.611 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -376.560004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.560004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.268796 (E_RNA) where: Base-Base interactions energy: -244.900 where: short stacking energy: -126.090 Base-Backbone interact. energy: -0.014 local terms energy: -133.355465 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: -38.372 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: 10, replica: 6 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -334.689294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.689294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.371790 (E_RNA) where: Base-Base interactions energy: -220.638 where: short stacking energy: -87.795 Base-Backbone interact. energy: -0.164 local terms energy: -114.569903 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -20.635 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -31.750 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -472.262737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.262737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.375644 (E_RNA) where: Base-Base interactions energy: -332.028 where: short stacking energy: -144.879 Base-Backbone interact. energy: -0.147 local terms energy: -140.199956 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -41.646 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: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -464.984005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.984005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.328295 (E_RNA) where: Base-Base interactions energy: -320.901 where: short stacking energy: -144.200 Base-Backbone interact. energy: -0.482 local terms energy: -143.944650 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -40.239 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: 3, replica: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -456.416316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.416316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.639103 (E_RNA) where: Base-Base interactions energy: -313.149 where: short stacking energy: -143.598 Base-Backbone interact. energy: -0.061 local terms energy: -143.429592 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -37.685 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -444.360604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.360604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.536517 (E_RNA) where: Base-Base interactions energy: -299.993 where: short stacking energy: -137.366 Base-Backbone interact. energy: -0.327 local terms energy: -144.216915 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -40.936 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: 3 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -443.059886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.059886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.131546 (E_RNA) where: Base-Base interactions energy: -309.611 where: short stacking energy: -132.943 Base-Backbone interact. energy: 0.814 local terms energy: -134.334058 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -35.600 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -408.499528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.499528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.776775 (E_RNA) where: Base-Base interactions energy: -270.238 where: short stacking energy: -131.239 Base-Backbone interact. energy: -0.127 local terms energy: -138.411549 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -22.927 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -42.871 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: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -413.946899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.946899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.080133 (E_RNA) where: Base-Base interactions energy: -287.420 where: short stacking energy: -129.529 Base-Backbone interact. energy: -0.031 local terms energy: -128.629207 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -39.879 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -373.621310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.621310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.104023 (E_RNA) where: Base-Base interactions energy: -242.763 where: short stacking energy: -111.122 Base-Backbone interact. energy: -1.022 local terms energy: -130.318525 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -35.786 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: 9, replica: 8 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -352.935986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.935986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.173963 (E_RNA) where: Base-Base interactions energy: -246.963 where: short stacking energy: -109.380 Base-Backbone interact. energy: 1.694 local terms energy: -107.904486 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -30.142 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: 6 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -348.136368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.136368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.723632 (E_RNA) where: Base-Base interactions energy: -226.813 where: short stacking energy: -107.084 Base-Backbone interact. energy: -0.119 local terms energy: -121.792334 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -29.890 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -469.948544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.948544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.342007 (E_RNA) where: Base-Base interactions energy: -322.528 where: short stacking energy: -148.154 Base-Backbone interact. energy: -0.442 local terms energy: -147.372001 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -38.714 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -469.123145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.123145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.220419 (E_RNA) where: Base-Base interactions energy: -323.980 where: short stacking energy: -133.870 Base-Backbone interact. energy: -0.322 local terms energy: -144.918446 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -39.419 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: 174 Temperature: 1.000000 Total energy: -460.257200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.257200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.453691 (E_RNA) where: Base-Base interactions energy: -312.124 where: short stacking energy: -135.373 Base-Backbone interact. energy: 0.241 local terms energy: -148.570531 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -43.001 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: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -438.008977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.008977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.083187 (E_RNA) where: Base-Base interactions energy: -298.205 where: short stacking energy: -132.223 Base-Backbone interact. energy: -0.019 local terms energy: -139.859331 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -37.184 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -438.207901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.207901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.266208 (E_RNA) where: Base-Base interactions energy: -297.447 where: short stacking energy: -134.620 Base-Backbone interact. energy: -0.025 local terms energy: -140.794131 where: bonds (distance) C4'-P energy: -14.743 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -43.831 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -398.043661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.043661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.805174 (E_RNA) where: Base-Base interactions energy: -284.287 where: short stacking energy: -114.350 Base-Backbone interact. energy: -0.422 local terms energy: -115.096104 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -32.418 Dist. restrs. and SS energy: 1.762 (S_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: 174 Temperature: 1.200000 Total energy: -402.954113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.954113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.889437 (E_RNA) where: Base-Base interactions energy: -271.812 where: short stacking energy: -131.380 Base-Backbone interact. energy: -0.004 local terms energy: -132.072937 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -42.915 Dist. restrs. and SS energy: 0.935 (S_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: 174 Temperature: 1.250000 Total energy: -382.508890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.508890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.098118 (E_RNA) where: Base-Base interactions energy: -253.386 where: short stacking energy: -118.659 Base-Backbone interact. energy: -0.030 local terms energy: -130.682469 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -37.843 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -357.718536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.718536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.571788 (E_RNA) where: Base-Base interactions energy: -235.969 where: short stacking energy: -114.397 Base-Backbone interact. energy: -0.073 local terms energy: -122.530281 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -32.319 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -341.540373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.540373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.314667 (E_RNA) where: Base-Base interactions energy: -230.311 where: short stacking energy: -99.172 Base-Backbone interact. energy: -1.173 local terms energy: -111.830382 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -18.558 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -28.779 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: 1, replica: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -468.201852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.201852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.378176 (E_RNA) where: Base-Base interactions energy: -316.381 where: short stacking energy: -153.771 Base-Backbone interact. energy: -0.032 local terms energy: -151.965471 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -45.232 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: 2 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -475.317676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.317676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.369482 (E_RNA) where: Base-Base interactions energy: -335.941 where: short stacking energy: -140.743 Base-Backbone interact. energy: -0.102 local terms energy: -139.326757 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -39.912 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: 175 Temperature: 1.000000 Total energy: -456.127744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.127744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.220696 (E_RNA) where: Base-Base interactions energy: -306.159 where: short stacking energy: -128.038 Base-Backbone interact. energy: -0.106 local terms energy: -149.955657 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -40.574 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -454.003793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.003793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.075628 (E_RNA) where: Base-Base interactions energy: -304.432 where: short stacking energy: -148.589 Base-Backbone interact. energy: -0.283 local terms energy: -149.360453 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -44.725 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -446.507275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.507275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.846463 (E_RNA) where: Base-Base interactions energy: -310.903 where: short stacking energy: -138.790 Base-Backbone interact. energy: -0.739 local terms energy: -135.204466 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -39.602 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -394.526766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.526766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.926681 (E_RNA) where: Base-Base interactions energy: -274.244 where: short stacking energy: -126.316 Base-Backbone interact. energy: -0.196 local terms energy: -120.487197 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -35.485 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: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -406.032918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.032918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.338282 (E_RNA) where: Base-Base interactions energy: -268.379 where: short stacking energy: -129.158 Base-Backbone interact. energy: -0.772 local terms energy: -137.186671 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -41.429 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -394.338015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.338015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.683241 (E_RNA) where: Base-Base interactions energy: -270.568 where: short stacking energy: -130.673 Base-Backbone interact. energy: -0.396 local terms energy: -123.718762 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -36.779 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: 9, replica: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -367.042030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.042030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.488007 (E_RNA) where: Base-Base interactions energy: -256.197 where: short stacking energy: -102.084 Base-Backbone interact. energy: 1.257 local terms energy: -112.547484 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -28.546 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: 10, replica: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -358.842088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.842088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.595333 (E_RNA) where: Base-Base interactions energy: -243.380 where: short stacking energy: -113.401 Base-Backbone interact. energy: -1.092 local terms energy: -115.123252 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -32.995 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: 2 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -480.778066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.778066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.899242 (E_RNA) where: Base-Base interactions energy: -332.652 where: short stacking energy: -138.918 Base-Backbone interact. energy: -0.452 local terms energy: -147.795175 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -40.026 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -455.947797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.947797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.044146 (E_RNA) where: Base-Base interactions energy: -306.367 where: short stacking energy: -145.745 Base-Backbone interact. energy: -0.578 local terms energy: -149.098369 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -44.026 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -451.849254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.849254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.166965 (E_RNA) where: Base-Base interactions energy: -311.345 where: short stacking energy: -151.244 Base-Backbone interact. energy: -0.005 local terms energy: -140.816810 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -43.372 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: 4, replica: 9 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -434.634561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.634561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.965700 (E_RNA) where: Base-Base interactions energy: -302.910 where: short stacking energy: -135.744 Base-Backbone interact. energy: -0.353 local terms energy: -131.702674 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -40.047 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -429.428969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.428969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.686758 (E_RNA) where: Base-Base interactions energy: -294.894 where: short stacking energy: -144.212 Base-Backbone interact. energy: -0.004 local terms energy: -134.788838 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -40.538 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -394.340664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.340664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.737516 (E_RNA) where: Base-Base interactions energy: -261.645 where: short stacking energy: -136.463 Base-Backbone interact. energy: -0.074 local terms energy: -133.018305 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -37.375 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -416.714773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.714773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.459322 (E_RNA) where: Base-Base interactions energy: -282.783 where: short stacking energy: -141.394 Base-Backbone interact. energy: 1.283 local terms energy: -135.959541 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -40.578 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: 6 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -399.001286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.001286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.166290 (E_RNA) where: Base-Base interactions energy: -284.571 where: short stacking energy: -116.179 Base-Backbone interact. energy: 0.316 local terms energy: -114.911291 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -29.842 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -352.067972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.067972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.557193 (E_RNA) where: Base-Base interactions energy: -231.877 where: short stacking energy: -103.633 Base-Backbone interact. energy: -0.579 local terms energy: -120.101390 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -17.838 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -30.787 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: 5 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -350.715345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.715345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.085064 (E_RNA) where: Base-Base interactions energy: -231.732 where: short stacking energy: -107.079 Base-Backbone interact. energy: -0.232 local terms energy: -119.120788 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -27.031 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: 2 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -477.093803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.093803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.242565 (E_RNA) where: Base-Base interactions energy: -331.561 where: short stacking energy: -142.624 Base-Backbone interact. energy: -0.249 local terms energy: -145.432527 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -41.935 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: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -472.474628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.474628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.873829 (E_RNA) where: Base-Base interactions energy: -315.786 where: short stacking energy: -147.749 Base-Backbone interact. energy: -0.010 local terms energy: -157.077634 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -32.663 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -43.529 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: 3, replica: 3 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -441.026068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.026068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.755684 (E_RNA) where: Base-Base interactions energy: -301.835 where: short stacking energy: -146.579 Base-Backbone interact. energy: -0.762 local terms energy: -139.157989 where: bonds (distance) C4'-P energy: -15.620 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -45.901 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -451.133277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.133277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.440459 (E_RNA) where: Base-Base interactions energy: -296.736 where: short stacking energy: -140.715 Base-Backbone interact. energy: -0.179 local terms energy: -154.525620 where: bonds (distance) C4'-P energy: -30.472 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -45.760 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: 9 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -426.857975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.857975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.373583 (E_RNA) where: Base-Base interactions energy: -294.728 where: short stacking energy: -120.971 Base-Backbone interact. energy: -0.168 local terms energy: -132.477125 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -36.077 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: 10 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -427.065883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.065883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.284851 (E_RNA) where: Base-Base interactions energy: -300.701 where: short stacking energy: -133.177 Base-Backbone interact. energy: -0.576 local terms energy: -126.008421 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -39.433 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: 4 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -375.905070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.905070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.492645 (E_RNA) where: Base-Base interactions energy: -247.785 where: short stacking energy: -108.920 Base-Backbone interact. energy: -0.026 local terms energy: -128.681885 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -33.840 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -372.245498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.245498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.601607 (E_RNA) where: Base-Base interactions energy: -254.848 where: short stacking energy: -121.693 Base-Backbone interact. energy: -0.960 local terms energy: -116.793295 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -32.150 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -406.393006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.393006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.029698 (E_RNA) where: Base-Base interactions energy: -272.112 where: short stacking energy: -123.101 Base-Backbone interact. energy: -1.117 local terms energy: -133.800763 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -38.299 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: 10, replica: 5 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -358.480324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.480324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.048510 (E_RNA) where: Base-Base interactions energy: -243.513 where: short stacking energy: -103.097 Base-Backbone interact. energy: -0.239 local terms energy: -115.296254 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -30.083 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -478.791830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.791830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.020476 (E_RNA) where: Base-Base interactions energy: -326.407 where: short stacking energy: -145.180 Base-Backbone interact. energy: -0.511 local terms energy: -152.102416 where: bonds (distance) C4'-P energy: -32.506 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -38.644 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: 2, replica: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -457.263111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.263111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.423015 (E_RNA) where: Base-Base interactions energy: -301.393 where: short stacking energy: -147.347 Base-Backbone interact. energy: -0.017 local terms energy: -156.013588 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -44.105 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: 178 Temperature: 1.000000 Total energy: -452.546294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.546294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.753859 (E_RNA) where: Base-Base interactions energy: -302.171 where: short stacking energy: -149.018 Base-Backbone interact. energy: -0.447 local terms energy: -150.135579 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -46.265 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -439.009213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.009213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.158406 (E_RNA) where: Base-Base interactions energy: -293.557 where: short stacking energy: -144.475 Base-Backbone interact. energy: 1.063 local terms energy: -146.665121 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -42.928 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -435.765389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.765389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.825511 (E_RNA) where: Base-Base interactions energy: -303.567 where: short stacking energy: -135.173 Base-Backbone interact. energy: -0.535 local terms energy: -131.723822 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -36.993 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -425.009515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.009515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.118362 (E_RNA) where: Base-Base interactions energy: -285.433 where: short stacking energy: -130.290 Base-Backbone interact. energy: -0.442 local terms energy: -139.243211 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -39.780 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -390.547940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.547940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.217947 (E_RNA) where: Base-Base interactions energy: -266.920 where: short stacking energy: -107.307 Base-Backbone interact. energy: -1.093 local terms energy: -124.205114 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -35.562 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: 8, replica: 4 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -364.298084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.298084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.744384 (E_RNA) where: Base-Base interactions energy: -237.062 where: short stacking energy: -118.208 Base-Backbone interact. energy: -0.061 local terms energy: -127.621381 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -36.591 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -354.535434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.535434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.332234 (E_RNA) where: Base-Base interactions energy: -235.997 where: short stacking energy: -102.540 Base-Backbone interact. energy: -0.194 local terms energy: -119.141697 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -32.594 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: 10, replica: 5 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -363.092804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.092804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.188949 (E_RNA) where: Base-Base interactions energy: -244.266 where: short stacking energy: -107.322 Base-Backbone interact. energy: -0.024 local terms energy: -118.899578 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: -34.835 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -485.893034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.893034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.960077 (E_RNA) where: Base-Base interactions energy: -342.587 where: short stacking energy: -144.046 Base-Backbone interact. energy: -0.276 local terms energy: -143.096677 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -40.810 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: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -465.120278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.120278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.532504 (E_RNA) where: Base-Base interactions energy: -311.619 where: short stacking energy: -148.382 Base-Backbone interact. energy: -0.466 local terms energy: -153.447811 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -46.761 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: 1 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -452.003710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.003710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.398204 (E_RNA) where: Base-Base interactions energy: -307.710 where: short stacking energy: -138.149 Base-Backbone interact. energy: -0.298 local terms energy: -144.389644 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -42.895 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: 179 Temperature: 1.050000 Total energy: -444.127555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.127555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.462717 (E_RNA) where: Base-Base interactions energy: -296.872 where: short stacking energy: -131.887 Base-Backbone interact. energy: -0.155 local terms energy: -147.435420 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -42.817 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: 10 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -401.429721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.429721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.087886 (E_RNA) where: Base-Base interactions energy: -270.666 where: short stacking energy: -133.240 Base-Backbone interact. energy: -0.041 local terms energy: -131.380913 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -36.957 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: 6, replica: 8 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -410.390222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.390222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.568119 (E_RNA) where: Base-Base interactions energy: -281.042 where: short stacking energy: -133.521 Base-Backbone interact. energy: 0.797 local terms energy: -132.323247 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -39.960 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -413.888448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.888448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.020785 (E_RNA) where: Base-Base interactions energy: -290.069 where: short stacking energy: -129.319 Base-Backbone interact. energy: -0.385 local terms energy: -123.566737 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -15.340 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -40.409 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -373.275416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.275416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.221229 (E_RNA) where: Base-Base interactions energy: -247.151 where: short stacking energy: -111.045 Base-Backbone interact. energy: -0.182 local terms energy: -127.887406 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -32.130 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: 9, replica: 6 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -373.887095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.887095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.073600 (E_RNA) where: Base-Base interactions energy: -255.243 where: short stacking energy: -122.861 Base-Backbone interact. energy: -0.485 local terms energy: -120.346170 where: bonds (distance) C4'-P energy: -16.685 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -36.497 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: 5 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -351.884327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.884327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.806448 (E_RNA) where: Base-Base interactions energy: -239.002 where: short stacking energy: -102.719 Base-Backbone interact. energy: -0.145 local terms energy: -114.659865 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -26.148 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: 1, replica: 2 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -475.679331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.679331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.868964 (E_RNA) where: Base-Base interactions energy: -331.656 where: short stacking energy: -145.205 Base-Backbone interact. energy: 1.154 local terms energy: -145.367212 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -39.822 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -461.474686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.474686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.896374 (E_RNA) where: Base-Base interactions energy: -316.154 where: short stacking energy: -153.229 Base-Backbone interact. energy: 0.144 local terms energy: -145.886509 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -45.801 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: 3, replica: 1 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -460.428758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.428758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.776414 (E_RNA) where: Base-Base interactions energy: -303.162 where: short stacking energy: -137.608 Base-Backbone interact. energy: -0.006 local terms energy: -157.607796 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -44.054 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -427.004316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.004316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.188388 (E_RNA) where: Base-Base interactions energy: -289.428 where: short stacking energy: -130.909 Base-Backbone interact. energy: -0.133 local terms energy: -137.627621 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -36.684 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -417.569459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.569459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.935984 (E_RNA) where: Base-Base interactions energy: -275.234 where: short stacking energy: -141.627 Base-Backbone interact. energy: -0.075 local terms energy: -142.626074 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -42.518 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: 8 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -378.425658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.425658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.073806 (E_RNA) where: Base-Base interactions energy: -251.214 where: short stacking energy: -123.082 Base-Backbone interact. energy: -0.024 local terms energy: -128.836572 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -33.793 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -411.763452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.763452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.507571 (E_RNA) where: Base-Base interactions energy: -274.648 where: short stacking energy: -129.908 Base-Backbone interact. energy: -0.158 local terms energy: -137.702210 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -40.796 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -366.776850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.776850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.461370 (E_RNA) where: Base-Base interactions energy: -246.500 where: short stacking energy: -122.836 Base-Backbone interact. energy: -0.943 local terms energy: -120.018352 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -35.531 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -372.820157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.820157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.733041 (E_RNA) where: Base-Base interactions energy: -254.643 where: short stacking energy: -115.203 Base-Backbone interact. energy: -0.777 local terms energy: -118.313165 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -19.702 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -38.800 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: 5 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -356.339885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.339885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.986408 (E_RNA) where: Base-Base interactions energy: -243.376 where: short stacking energy: -99.624 Base-Backbone interact. energy: -0.572 local terms energy: -113.039050 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -31.984 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: 2 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -475.866326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.866326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.896145 (E_RNA) where: Base-Base interactions energy: -323.900 where: short stacking energy: -138.459 Base-Backbone interact. energy: -0.935 local terms energy: -151.061196 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -38.301 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -439.938709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.938709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.098379 (E_RNA) where: Base-Base interactions energy: -298.708 where: short stacking energy: -136.371 Base-Backbone interact. energy: -0.401 local terms energy: -140.989848 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -43.938 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -446.150238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.150238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.178397 (E_RNA) where: Base-Base interactions energy: -306.254 where: short stacking energy: -134.079 Base-Backbone interact. energy: 0.284 local terms energy: -140.208858 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -44.143 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -452.585161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.585161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.736242 (E_RNA) where: Base-Base interactions energy: -307.734 where: short stacking energy: -128.666 Base-Backbone interact. energy: -0.129 local terms energy: -144.873423 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -35.172 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -409.282531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.282531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.621162 (E_RNA) where: Base-Base interactions energy: -269.827 where: short stacking energy: -123.608 Base-Backbone interact. energy: 0.116 local terms energy: -140.910750 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -41.515 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -427.005778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.005778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.368817 (E_RNA) where: Base-Base interactions energy: -307.719 where: short stacking energy: -134.497 Base-Backbone interact. energy: -0.322 local terms energy: -119.328211 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -35.369 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: 7, replica: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -374.279225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.279225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.466715 (E_RNA) where: Base-Base interactions energy: -260.171 where: short stacking energy: -118.777 Base-Backbone interact. energy: -0.203 local terms energy: -114.093215 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -34.186 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -388.214070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.214070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.737090 (E_RNA) where: Base-Base interactions energy: -269.895 where: short stacking energy: -122.206 Base-Backbone interact. energy: -1.278 local terms energy: -119.563949 where: bonds (distance) C4'-P energy: -16.199 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -34.610 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -365.506401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.506401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.135494 (E_RNA) where: Base-Base interactions energy: -241.319 where: short stacking energy: -111.334 Base-Backbone interact. energy: -0.423 local terms energy: -124.392770 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -32.846 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: 10, replica: 5 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -353.813951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.813951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.033275 (E_RNA) where: Base-Base interactions energy: -240.873 where: short stacking energy: -111.990 Base-Backbone interact. energy: -1.226 local terms energy: -111.934889 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -28.193 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -480.695942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.695942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.742869 (E_RNA) where: Base-Base interactions energy: -339.097 where: short stacking energy: -143.410 Base-Backbone interact. energy: 2.008 local terms energy: -143.653950 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -41.490 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -446.247525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.247525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.358971 (E_RNA) where: Base-Base interactions energy: -300.914 where: short stacking energy: -146.583 Base-Backbone interact. energy: -0.691 local terms energy: -145.753493 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -42.324 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: 3, replica: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -449.120388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.120388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.380163 (E_RNA) where: Base-Base interactions energy: -304.629 where: short stacking energy: -142.704 Base-Backbone interact. energy: -0.006 local terms energy: -144.745136 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -42.803 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: 10 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -439.682708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.682708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.700727 (E_RNA) where: Base-Base interactions energy: -296.121 where: short stacking energy: -127.491 Base-Backbone interact. energy: -0.759 local terms energy: -142.820777 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -38.790 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -443.666951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.666951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.137863 (E_RNA) where: Base-Base interactions energy: -301.581 where: short stacking energy: -132.372 Base-Backbone interact. energy: 0.499 local terms energy: -143.055887 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -37.372 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: 6, replica: 3 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -380.751781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.751781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.003482 (E_RNA) where: Base-Base interactions energy: -257.111 where: short stacking energy: -121.504 Base-Backbone interact. energy: -0.442 local terms energy: -123.450168 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -33.391 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -414.735597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.735597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.980016 (E_RNA) where: Base-Base interactions energy: -284.149 where: short stacking energy: -127.182 Base-Backbone interact. energy: -0.004 local terms energy: -133.827219 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -41.295 Dist. restrs. and SS energy: 3.244 (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: 182 Temperature: 1.250000 Total energy: -368.738002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.738002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.115997 (E_RNA) where: Base-Base interactions energy: -250.115 where: short stacking energy: -115.006 Base-Backbone interact. energy: -0.340 local terms energy: -118.660659 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -32.757 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: 5 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -348.162215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.162215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.406412 (E_RNA) where: Base-Base interactions energy: -242.465 where: short stacking energy: -100.370 Base-Backbone interact. energy: -0.379 local terms energy: -105.562534 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -25.455 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -340.315486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.315486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.974250 (E_RNA) where: Base-Base interactions energy: -235.473 where: short stacking energy: -114.852 Base-Backbone interact. energy: 0.993 local terms energy: -106.493616 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -32.672 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: 2 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -479.067654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.067654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.249163 (E_RNA) where: Base-Base interactions energy: -338.034 where: short stacking energy: -142.645 Base-Backbone interact. energy: 0.639 local terms energy: -141.854117 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -39.489 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: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -474.852572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.852572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.972410 (E_RNA) where: Base-Base interactions energy: -324.558 where: short stacking energy: -135.898 Base-Backbone interact. energy: -0.035 local terms energy: -150.378837 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -43.117 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -447.605543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.605543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.549023 (E_RNA) where: Base-Base interactions energy: -317.084 where: short stacking energy: -140.182 Base-Backbone interact. energy: -0.576 local terms energy: -131.888274 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -43.429 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: 4, replica: 10 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -441.912051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.912051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.175733 (E_RNA) where: Base-Base interactions energy: -304.681 where: short stacking energy: -127.300 Base-Backbone interact. energy: -0.098 local terms energy: -137.397237 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -40.070 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: 9 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -445.694093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.694093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.882406 (E_RNA) where: Base-Base interactions energy: -303.908 where: short stacking energy: -122.125 Base-Backbone interact. energy: -0.191 local terms energy: -141.783715 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -38.423 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: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -431.064375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.064375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.103350 (E_RNA) where: Base-Base interactions energy: -308.383 where: short stacking energy: -132.143 Base-Backbone interact. energy: -1.186 local terms energy: -121.534243 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -38.981 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -392.242572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.242572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.657569 (E_RNA) where: Base-Base interactions energy: -262.798 where: short stacking energy: -123.684 Base-Backbone interact. energy: -0.520 local terms energy: -129.339966 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -38.830 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: 8, replica: 5 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -393.589895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.589895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.876758 (E_RNA) where: Base-Base interactions energy: -265.143 where: short stacking energy: -109.648 Base-Backbone interact. energy: -0.176 local terms energy: -130.557799 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -34.608 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -348.318692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.318692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.730216 (E_RNA) where: Base-Base interactions energy: -227.999 where: short stacking energy: -112.654 Base-Backbone interact. energy: -0.266 local terms energy: -123.465346 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -24.104 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -34.977 Dist. restrs. and SS energy: 3.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -344.427018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.427018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.818340 (E_RNA) where: Base-Base interactions energy: -221.241 where: short stacking energy: -104.863 Base-Backbone interact. energy: -0.305 local terms energy: -123.272134 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -21.662 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -33.359 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: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -467.253212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.253212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.371915 (E_RNA) where: Base-Base interactions energy: -321.479 where: short stacking energy: -139.303 Base-Backbone interact. energy: -0.578 local terms energy: -145.314376 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -39.397 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: 184 Temperature: 0.950000 Total energy: -471.252528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.252528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.365726 (E_RNA) where: Base-Base interactions energy: -321.398 where: short stacking energy: -135.028 Base-Backbone interact. energy: -1.087 local terms energy: -148.880696 where: bonds (distance) C4'-P energy: -29.922 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -41.598 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: 184 Temperature: 1.000000 Total energy: -453.632166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.632166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.721208 (E_RNA) where: Base-Base interactions energy: -310.935 where: short stacking energy: -133.433 Base-Backbone interact. energy: -0.229 local terms energy: -142.557277 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -40.606 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -453.392679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.392679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.566113 (E_RNA) where: Base-Base interactions energy: -321.995 where: short stacking energy: -141.698 Base-Backbone interact. energy: -0.331 local terms energy: -132.240109 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -42.307 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -446.668280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.668280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.848656 (E_RNA) where: Base-Base interactions energy: -311.477 where: short stacking energy: -131.675 Base-Backbone interact. energy: -0.121 local terms energy: -135.250710 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -36.896 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: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -421.521483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.521483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.036165 (E_RNA) where: Base-Base interactions energy: -294.361 where: short stacking energy: -143.839 Base-Backbone interact. energy: -0.803 local terms energy: -126.872303 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -38.027 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: 3 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -396.053176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.053176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.835572 (E_RNA) where: Base-Base interactions energy: -278.223 where: short stacking energy: -129.341 Base-Backbone interact. energy: -0.121 local terms energy: -118.491587 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -32.723 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -403.657518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.657518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.978005 (E_RNA) where: Base-Base interactions energy: -269.784 where: short stacking energy: -121.157 Base-Backbone interact. energy: -0.112 local terms energy: -134.082361 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -36.513 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -350.045427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.045427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.359853 (E_RNA) where: Base-Base interactions energy: -231.848 where: short stacking energy: -107.993 Base-Backbone interact. energy: -1.132 local terms energy: -118.379706 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -32.683 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: 10, replica: 6 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -349.547333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.547333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.619594 (E_RNA) where: Base-Base interactions energy: -232.998 where: short stacking energy: -102.126 Base-Backbone interact. energy: -0.712 local terms energy: -116.909791 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -29.631 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: 1, replica: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -475.555882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.555882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.877491 (E_RNA) where: Base-Base interactions energy: -336.633 where: short stacking energy: -151.565 Base-Backbone interact. energy: -0.016 local terms energy: -139.227754 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -39.578 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -473.068565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.068565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.132826 (E_RNA) where: Base-Base interactions energy: -331.298 where: short stacking energy: -142.497 Base-Backbone interact. energy: -0.592 local terms energy: -141.242782 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -39.908 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: 10 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -452.324081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.324081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.518553 (E_RNA) where: Base-Base interactions energy: -311.437 where: short stacking energy: -138.923 Base-Backbone interact. energy: -0.629 local terms energy: -140.453275 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -40.824 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: 9 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -440.436504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.436504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.181631 (E_RNA) where: Base-Base interactions energy: -306.744 where: short stacking energy: -132.957 Base-Backbone interact. energy: -0.403 local terms energy: -134.035013 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -37.641 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: 5, replica: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -431.563621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.563621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.165161 (E_RNA) where: Base-Base interactions energy: -295.796 where: short stacking energy: -129.646 Base-Backbone interact. energy: -0.297 local terms energy: -138.071833 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -45.447 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -422.195190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.195190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.737014 (E_RNA) where: Base-Base interactions energy: -296.171 where: short stacking energy: -116.409 Base-Backbone interact. energy: 0.916 local terms energy: -128.482337 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -37.111 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -373.121060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.121060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.066449 (E_RNA) where: Base-Base interactions energy: -253.070 where: short stacking energy: -117.246 Base-Backbone interact. energy: -0.610 local terms energy: -120.386884 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -35.799 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -374.697922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.697922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.846200 (E_RNA) where: Base-Base interactions energy: -246.620 where: short stacking energy: -122.029 Base-Backbone interact. energy: -0.116 local terms energy: -131.109960 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -38.886 Dist. restrs. and SS energy: 3.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -415.520749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.520749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.958641 (E_RNA) where: Base-Base interactions energy: -283.616 where: short stacking energy: -126.933 Base-Backbone interact. energy: -0.050 local terms energy: -132.292498 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -45.536 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -339.368329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.368329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.654900 (E_RNA) where: Base-Base interactions energy: -231.218 where: short stacking energy: -107.089 Base-Backbone interact. energy: -0.165 local terms energy: -108.271866 where: bonds (distance) C4'-P energy: -30.103 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -7.357 tors. eta vs tors. theta energy: -24.611 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: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -468.308130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.308130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.476467 (E_RNA) where: Base-Base interactions energy: -318.317 where: short stacking energy: -138.130 Base-Backbone interact. energy: -0.220 local terms energy: -149.939531 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -42.002 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -450.092745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.092745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.459002 (E_RNA) where: Base-Base interactions energy: -305.718 where: short stacking energy: -139.247 Base-Backbone interact. energy: -0.597 local terms energy: -144.144013 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -39.778 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -449.872580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.872580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.150118 (E_RNA) where: Base-Base interactions energy: -319.357 where: short stacking energy: -134.272 Base-Backbone interact. energy: -0.839 local terms energy: -129.953722 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -36.534 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: 10 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -445.422641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.422641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.283991 (E_RNA) where: Base-Base interactions energy: -304.844 where: short stacking energy: -134.276 Base-Backbone interact. energy: -0.115 local terms energy: -142.324746 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -39.959 Dist. restrs. and SS energy: 1.861 (S_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: 186 Temperature: 1.100000 Total energy: -434.494262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.494262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.769339 (E_RNA) where: Base-Base interactions energy: -297.177 where: short stacking energy: -141.054 Base-Backbone interact. energy: -0.311 local terms energy: -137.281715 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -43.886 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: 1 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -417.135439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.135439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.201893 (E_RNA) where: Base-Base interactions energy: -278.210 where: short stacking energy: -133.389 Base-Backbone interact. energy: -0.355 local terms energy: -138.637252 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -38.562 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -422.355669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.355669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.572499 (E_RNA) where: Base-Base interactions energy: -300.669 where: short stacking energy: -141.046 Base-Backbone interact. energy: 1.209 local terms energy: -123.112884 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -10.331 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -44.733 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -358.551737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.551737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.118968 (E_RNA) where: Base-Base interactions energy: -231.969 where: short stacking energy: -118.285 Base-Backbone interact. energy: 0.605 local terms energy: -127.755151 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -36.874 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: 9, replica: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -349.399896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.399896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.897381 (E_RNA) where: Base-Base interactions energy: -234.713 where: short stacking energy: -107.461 Base-Backbone interact. energy: -0.188 local terms energy: -114.996670 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -29.003 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: 10, replica: 5 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -368.250273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.250273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.422320 (E_RNA) where: Base-Base interactions energy: -254.965 where: short stacking energy: -102.232 Base-Backbone interact. energy: -0.183 local terms energy: -113.273877 where: bonds (distance) C4'-P energy: -10.296 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -9.172 tors. eta vs tors. theta energy: -35.526 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: 1, replica: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -476.479316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.479316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.624588 (E_RNA) where: Base-Base interactions energy: -333.310 where: short stacking energy: -141.739 Base-Backbone interact. energy: -0.257 local terms energy: -143.057833 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -40.881 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: 9 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -456.424811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.424811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.701248 (E_RNA) where: Base-Base interactions energy: -315.171 where: short stacking energy: -134.512 Base-Backbone interact. energy: 0.234 local terms energy: -141.763902 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -38.777 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: 7 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -454.263456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.263456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.610647 (E_RNA) where: Base-Base interactions energy: -306.112 where: short stacking energy: -143.354 Base-Backbone interact. energy: -0.001 local terms energy: -148.497577 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -42.944 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: 4, replica: 4 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -446.428164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.428164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.988062 (E_RNA) where: Base-Base interactions energy: -306.739 where: short stacking energy: -132.495 Base-Backbone interact. energy: -0.086 local terms energy: -140.162504 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -44.605 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: 187 Temperature: 1.100000 Total energy: -429.081809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.081809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.135279 (E_RNA) where: Base-Base interactions energy: -302.884 where: short stacking energy: -126.992 Base-Backbone interact. energy: -0.103 local terms energy: -126.148166 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -33.498 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -425.398147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.398147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.515321 (E_RNA) where: Base-Base interactions energy: -295.085 where: short stacking energy: -134.714 Base-Backbone interact. energy: -0.027 local terms energy: -132.402870 where: bonds (distance) C4'-P energy: -29.387 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -42.686 Dist. restrs. and SS energy: 2.117 (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: 187 Temperature: 1.200000 Total energy: -388.817276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.817276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.952405 (E_RNA) where: Base-Base interactions energy: -261.059 where: short stacking energy: -109.813 Base-Backbone interact. energy: 0.402 local terms energy: -128.295444 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -35.935 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: 187 Temperature: 1.250000 Total energy: -365.369712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.369712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.385647 (E_RNA) where: Base-Base interactions energy: -244.305 where: short stacking energy: -114.212 Base-Backbone interact. energy: -0.130 local terms energy: -120.950068 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -33.352 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -365.220670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.220670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.356980 (E_RNA) where: Base-Base interactions energy: -252.440 where: short stacking energy: -113.769 Base-Backbone interact. energy: 0.307 local terms energy: -113.224738 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -34.357 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: 5 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -388.311648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.311648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.877029 (E_RNA) where: Base-Base interactions energy: -266.516 where: short stacking energy: -113.502 Base-Backbone interact. energy: -0.008 local terms energy: -122.353047 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -38.039 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -464.179894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.179894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.272876 (E_RNA) where: Base-Base interactions energy: -320.826 where: short stacking energy: -135.365 Base-Backbone interact. energy: -0.530 local terms energy: -142.916990 where: bonds (distance) C4'-P energy: -30.509 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -38.729 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: 188 Temperature: 0.950000 Total energy: -462.632921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.632921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.994062 (E_RNA) where: Base-Base interactions energy: -325.002 where: short stacking energy: -137.476 Base-Backbone interact. energy: -1.409 local terms energy: -136.583603 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -39.087 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -452.787664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.787664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.968223 (E_RNA) where: Base-Base interactions energy: -313.715 where: short stacking energy: -153.384 Base-Backbone interact. energy: -0.005 local terms energy: -139.248150 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -44.742 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -449.595066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.595066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.867420 (E_RNA) where: Base-Base interactions energy: -310.750 where: short stacking energy: -140.207 Base-Backbone interact. energy: -1.410 local terms energy: -137.707504 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -38.659 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: 10 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -429.437066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.437066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.822006 (E_RNA) where: Base-Base interactions energy: -284.040 where: short stacking energy: -130.960 Base-Backbone interact. energy: -0.002 local terms energy: -145.780630 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -42.387 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: 6, replica: 3 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -390.030968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.030968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.100935 (E_RNA) where: Base-Base interactions energy: -258.784 where: short stacking energy: -117.703 Base-Backbone interact. energy: -0.915 local terms energy: -130.402022 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -33.990 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: 1 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -386.193434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.193434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.619281 (E_RNA) where: Base-Base interactions energy: -264.453 where: short stacking energy: -115.962 Base-Backbone interact. energy: 0.008 local terms energy: -123.173949 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -34.762 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: 8, replica: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -396.679505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.679505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.831746 (E_RNA) where: Base-Base interactions energy: -276.960 where: short stacking energy: -120.411 Base-Backbone interact. energy: -0.056 local terms energy: -119.815277 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -36.801 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -353.066946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.066946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.097137 (E_RNA) where: Base-Base interactions energy: -260.841 where: short stacking energy: -106.575 Base-Backbone interact. energy: -0.986 local terms energy: -91.270328 where: bonds (distance) C4'-P energy: -14.262 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -17.390 flat angles P-C4'-P energy: -5.097 tors. eta vs tors. theta energy: -35.631 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -351.785000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.785000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.579045 (E_RNA) where: Base-Base interactions energy: -236.905 where: short stacking energy: -107.932 Base-Backbone interact. energy: -0.533 local terms energy: -116.140670 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -31.223 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: 1, replica: 9 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -467.399639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.399639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.555361 (E_RNA) where: Base-Base interactions energy: -325.410 where: short stacking energy: -129.918 Base-Backbone interact. energy: -0.675 local terms energy: -141.470703 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -38.595 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: 2 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -461.604937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.604937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.688677 (E_RNA) where: Base-Base interactions energy: -320.142 where: short stacking energy: -145.439 Base-Backbone interact. energy: 3.034 local terms energy: -144.580072 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -42.898 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -476.826119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.826119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.958267 (E_RNA) where: Base-Base interactions energy: -320.697 where: short stacking energy: -148.622 Base-Backbone interact. energy: -0.776 local terms energy: -155.485348 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -43.894 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: 7 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -460.439891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.439891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.735003 (E_RNA) where: Base-Base interactions energy: -318.986 where: short stacking energy: -139.946 Base-Backbone interact. energy: -0.079 local terms energy: -141.669244 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -37.954 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: 10 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -425.056093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.056093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.355095 (E_RNA) where: Base-Base interactions energy: -287.604 where: short stacking energy: -135.242 Base-Backbone interact. energy: -0.122 local terms energy: -137.629449 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -36.112 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: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -419.576118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.576118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.617438 (E_RNA) where: Base-Base interactions energy: -292.614 where: short stacking energy: -125.067 Base-Backbone interact. energy: -0.209 local terms energy: -126.794039 where: bonds (distance) C4'-P energy: -28.427 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -39.380 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -409.649931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.649931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.085301 (E_RNA) where: Base-Base interactions energy: -279.980 where: short stacking energy: -130.163 Base-Backbone interact. energy: -0.111 local terms energy: -129.994672 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -40.916 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: 8, replica: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -399.645047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.645047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.848837 (E_RNA) where: Base-Base interactions energy: -265.376 where: short stacking energy: -123.042 Base-Backbone interact. energy: -0.323 local terms energy: -134.149928 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -37.358 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -366.093587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.093587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.764932 (E_RNA) where: Base-Base interactions energy: -249.404 where: short stacking energy: -99.726 Base-Backbone interact. energy: -0.165 local terms energy: -118.195385 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -23.127 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -34.819 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: 10, replica: 5 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -349.603001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.603001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.966552 (E_RNA) where: Base-Base interactions energy: -228.510 where: short stacking energy: -104.677 Base-Backbone interact. energy: -0.812 local terms energy: -120.644293 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -29.459 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -465.015170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.015170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.119718 (E_RNA) where: Base-Base interactions energy: -326.319 where: short stacking energy: -137.106 Base-Backbone interact. energy: 1.233 local terms energy: -140.033362 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -39.025 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: 2 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -468.489544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.489544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.628689 (E_RNA) where: Base-Base interactions energy: -326.874 where: short stacking energy: -143.011 Base-Backbone interact. energy: -0.086 local terms energy: -141.669177 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -36.620 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: 7 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -451.868190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.868190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.873173 (E_RNA) where: Base-Base interactions energy: -316.260 where: short stacking energy: -139.900 Base-Backbone interact. energy: 0.478 local terms energy: -136.090919 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -37.956 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -437.894328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.894328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.442217 (E_RNA) where: Base-Base interactions energy: -290.949 where: short stacking energy: -137.704 Base-Backbone interact. energy: 2.159 local terms energy: -149.652082 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -35.779 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -44.496 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: 1 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -442.150105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.150105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.817276 (E_RNA) where: Base-Base interactions energy: -309.589 where: short stacking energy: -133.447 Base-Backbone interact. energy: 0.278 local terms energy: -134.505785 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -35.455 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: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -420.826069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.826069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.097289 (E_RNA) where: Base-Base interactions energy: -292.139 where: short stacking energy: -139.617 Base-Backbone interact. energy: -0.418 local terms energy: -128.540487 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -12.841 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -42.912 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: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -413.351945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.351945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.507665 (E_RNA) where: Base-Base interactions energy: -291.493 where: short stacking energy: -125.610 Base-Backbone interact. energy: -0.821 local terms energy: -121.193559 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -17.715 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -38.159 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -387.896810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.896810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.197397 (E_RNA) where: Base-Base interactions energy: -258.113 where: short stacking energy: -111.469 Base-Backbone interact. energy: -0.994 local terms energy: -129.090213 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -35.458 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -360.714710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.714710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.176532 (E_RNA) where: Base-Base interactions energy: -243.537 where: short stacking energy: -106.130 Base-Backbone interact. energy: -0.570 local terms energy: -117.069959 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -15.878 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -33.787 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -360.066174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.066174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.604316 (E_RNA) where: Base-Base interactions energy: -232.205 where: short stacking energy: -114.463 Base-Backbone interact. energy: -0.302 local terms energy: -129.097037 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -31.904 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: 1, replica: 9 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -473.589583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.589583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.640995 (E_RNA) where: Base-Base interactions energy: -326.652 where: short stacking energy: -140.312 Base-Backbone interact. energy: -0.899 local terms energy: -146.089658 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -40.613 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -471.663153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.663153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.801557 (E_RNA) where: Base-Base interactions energy: -329.012 where: short stacking energy: -141.375 Base-Backbone interact. energy: -0.270 local terms energy: -142.519490 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -39.542 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -450.735495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.735495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.880968 (E_RNA) where: Base-Base interactions energy: -312.461 where: short stacking energy: -132.665 Base-Backbone interact. energy: -0.657 local terms energy: -137.762165 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -37.831 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: 1 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -423.063741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.063741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.062533 (E_RNA) where: Base-Base interactions energy: -291.443 where: short stacking energy: -122.667 Base-Backbone interact. energy: 0.288 local terms energy: -132.907279 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -33.789 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -432.910340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.910340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.128334 (E_RNA) where: Base-Base interactions energy: -293.718 where: short stacking energy: -137.511 Base-Backbone interact. energy: 0.087 local terms energy: -139.497350 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -41.341 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: 3 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -431.274683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.274683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.072895 (E_RNA) where: Base-Base interactions energy: -303.198 where: short stacking energy: -136.163 Base-Backbone interact. energy: -0.346 local terms energy: -129.528892 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -40.892 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: 7, replica: 10 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -397.003791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.003791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.400585 (E_RNA) where: Base-Base interactions energy: -261.343 where: short stacking energy: -128.763 Base-Backbone interact. energy: -0.134 local terms energy: -135.924199 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -37.452 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: 8, replica: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -370.958379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.958379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.122792 (E_RNA) where: Base-Base interactions energy: -247.203 where: short stacking energy: -104.001 Base-Backbone interact. energy: 0.046 local terms energy: -123.965449 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -28.819 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -366.594005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.594005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.483226 (E_RNA) where: Base-Base interactions energy: -254.711 where: short stacking energy: -120.916 Base-Backbone interact. energy: -0.336 local terms energy: -112.436642 where: bonds (distance) C4'-P energy: -15.457 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -36.021 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -343.649476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.649476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.441981 (E_RNA) where: Base-Base interactions energy: -233.551 where: short stacking energy: -110.862 Base-Backbone interact. energy: -0.043 local terms energy: -110.847985 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -29.572 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -473.039439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.039439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.384525 (E_RNA) where: Base-Base interactions energy: -324.739 where: short stacking energy: -136.893 Base-Backbone interact. energy: -0.410 local terms energy: -148.235535 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -39.134 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: 2, replica: 9 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -464.664574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.664574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.885140 (E_RNA) where: Base-Base interactions energy: -319.812 where: short stacking energy: -134.686 Base-Backbone interact. energy: -0.307 local terms energy: -144.765638 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -39.220 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -441.122013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.122013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.429046 (E_RNA) where: Base-Base interactions energy: -302.700 where: short stacking energy: -127.629 Base-Backbone interact. energy: -0.776 local terms energy: -139.953730 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -38.054 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -460.106258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.106258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.213842 (E_RNA) where: Base-Base interactions energy: -322.770 where: short stacking energy: -139.085 Base-Backbone interact. energy: -0.602 local terms energy: -136.841990 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -37.411 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -442.415246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.415246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.856148 (E_RNA) where: Base-Base interactions energy: -308.567 where: short stacking energy: -133.315 Base-Backbone interact. energy: 1.134 local terms energy: -135.423229 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -42.554 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -400.212926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.212926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.482826 (E_RNA) where: Base-Base interactions energy: -267.743 where: short stacking energy: -125.823 Base-Backbone interact. energy: -0.386 local terms energy: -132.352997 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -41.067 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -371.553671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.553671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.265946 (E_RNA) where: Base-Base interactions energy: -251.822 where: short stacking energy: -116.811 Base-Backbone interact. energy: -0.661 local terms energy: -119.783128 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -32.568 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: 8, replica: 10 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -351.263986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.263986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.774562 (E_RNA) where: Base-Base interactions energy: -230.686 where: short stacking energy: -108.095 Base-Backbone interact. energy: -0.309 local terms energy: -120.779712 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -29.392 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: 9, replica: 5 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -385.201311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.201311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.253853 (E_RNA) where: Base-Base interactions energy: -255.388 where: short stacking energy: -118.343 Base-Backbone interact. energy: -0.036 local terms energy: -129.830113 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -38.200 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -346.880929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.880929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.358081 (E_RNA) where: Base-Base interactions energy: -239.701 where: short stacking energy: -107.027 Base-Backbone interact. energy: 0.984 local terms energy: -108.640403 where: bonds (distance) C4'-P energy: -12.013 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -35.286 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: 1, replica: 2 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -480.930999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.930999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.016264 (E_RNA) where: Base-Base interactions energy: -327.247 where: short stacking energy: -141.895 Base-Backbone interact. energy: -0.163 local terms energy: -153.605847 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -42.801 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -462.165277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.165277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.555888 (E_RNA) where: Base-Base interactions energy: -317.756 where: short stacking energy: -131.797 Base-Backbone interact. energy: -1.021 local terms energy: -143.779152 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -39.914 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: 3, replica: 9 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -457.506041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.506041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.887188 (E_RNA) where: Base-Base interactions energy: -324.559 where: short stacking energy: -143.537 Base-Backbone interact. energy: -0.292 local terms energy: -133.036061 where: bonds (distance) C4'-P energy: -30.510 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -9.624 tors. eta vs tors. theta energy: -36.955 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: 4, replica: 3 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -449.142242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.142242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.760719 (E_RNA) where: Base-Base interactions energy: -312.427 where: short stacking energy: -149.360 Base-Backbone interact. energy: -0.297 local terms energy: -139.036940 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -41.351 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: 5, replica: 7 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -449.697577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.697577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.748004 (E_RNA) where: Base-Base interactions energy: -317.695 where: short stacking energy: -129.356 Base-Backbone interact. energy: -0.179 local terms energy: -131.873733 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -35.558 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: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -389.034487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.034487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.103673 (E_RNA) where: Base-Base interactions energy: -258.427 where: short stacking energy: -128.267 Base-Backbone interact. energy: -0.233 local terms energy: -130.443232 where: bonds (distance) C4'-P energy: -14.692 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -38.815 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -390.946490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.946490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.564222 (E_RNA) where: Base-Base interactions energy: -272.356 where: short stacking energy: -135.744 Base-Backbone interact. energy: -0.228 local terms energy: -118.980668 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -21.614 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -36.394 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -380.837705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.837705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.030528 (E_RNA) where: Base-Base interactions energy: -256.536 where: short stacking energy: -109.715 Base-Backbone interact. energy: -0.457 local terms energy: -125.038390 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -37.448 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: 9, replica: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -353.675739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.675739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.234457 (E_RNA) where: Base-Base interactions energy: -245.281 where: short stacking energy: -118.437 Base-Backbone interact. energy: -0.241 local terms energy: -109.712408 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -27.934 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: 10, replica: 8 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -343.913165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.913165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.041110 (E_RNA) where: Base-Base interactions energy: -234.366 where: short stacking energy: -108.830 Base-Backbone interact. energy: -0.572 local terms energy: -109.103052 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -15.169 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -10.104 tors. eta vs tors. theta energy: -28.617 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -469.683402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.683402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.565596 (E_RNA) where: Base-Base interactions energy: -317.664 where: short stacking energy: -133.079 Base-Backbone interact. energy: -0.422 local terms energy: -153.479562 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -39.400 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -471.335752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.335752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.436037 (E_RNA) where: Base-Base interactions energy: -322.609 where: short stacking energy: -142.468 Base-Backbone interact. energy: -0.220 local terms energy: -148.607717 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -40.162 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -455.297910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.297910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.342653 (E_RNA) where: Base-Base interactions energy: -311.031 where: short stacking energy: -143.730 Base-Backbone interact. energy: -0.897 local terms energy: -143.415071 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -44.283 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: 9 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -438.820699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.820699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.186458 (E_RNA) where: Base-Base interactions energy: -303.328 where: short stacking energy: -133.759 Base-Backbone interact. energy: -0.267 local terms energy: -135.591518 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -38.201 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: 5, replica: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -447.829390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.829390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.869281 (E_RNA) where: Base-Base interactions energy: -309.992 where: short stacking energy: -134.098 Base-Backbone interact. energy: -0.745 local terms energy: -137.132786 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -37.948 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -390.686595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.686595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.801925 (E_RNA) where: Base-Base interactions energy: -252.314 where: short stacking energy: -116.706 Base-Backbone interact. energy: -0.742 local terms energy: -137.745687 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -38.886 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -403.469900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.469900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.778058 (E_RNA) where: Base-Base interactions energy: -272.981 where: short stacking energy: -122.370 Base-Backbone interact. energy: -0.638 local terms energy: -130.159096 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -37.325 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: 8, replica: 4 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -366.260786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.260786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.418911 (E_RNA) where: Base-Base interactions energy: -244.115 where: short stacking energy: -106.736 Base-Backbone interact. energy: -0.170 local terms energy: -122.134084 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -31.169 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -356.367695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.367695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.586402 (E_RNA) where: Base-Base interactions energy: -236.525 where: short stacking energy: -111.365 Base-Backbone interact. energy: 0.145 local terms energy: -121.205669 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -36.242 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -355.412062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.412062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.727506 (E_RNA) where: Base-Base interactions energy: -231.094 where: short stacking energy: -110.814 Base-Backbone interact. energy: -1.103 local terms energy: -124.531134 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -36.840 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -460.903989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.903989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.185959 (E_RNA) where: Base-Base interactions energy: -324.836 where: short stacking energy: -136.959 Base-Backbone interact. energy: -1.123 local terms energy: -135.226984 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -33.380 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: 2, replica: 2 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -466.219652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.219652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.456257 (E_RNA) where: Base-Base interactions energy: -313.357 where: short stacking energy: -134.536 Base-Backbone interact. energy: -0.329 local terms energy: -152.770160 where: bonds (distance) C4'-P energy: -30.393 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -42.725 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: 3 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -455.741216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.741216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.219391 (E_RNA) where: Base-Base interactions energy: -297.924 where: short stacking energy: -146.165 Base-Backbone interact. energy: -0.012 local terms energy: -158.282938 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -46.678 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: 4, replica: 9 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -451.455417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.455417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.307707 (E_RNA) where: Base-Base interactions energy: -311.970 where: short stacking energy: -150.937 Base-Backbone interact. energy: -0.285 local terms energy: -140.053178 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -44.291 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: 5, replica: 7 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -437.355607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.355607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.473243 (E_RNA) where: Base-Base interactions energy: -313.131 where: short stacking energy: -138.011 Base-Backbone interact. energy: -0.112 local terms energy: -124.230485 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -38.417 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -428.821221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.821221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.365895 (E_RNA) where: Base-Base interactions energy: -306.342 where: short stacking energy: -132.332 Base-Backbone interact. energy: -0.490 local terms energy: -122.534296 where: bonds (distance) C4'-P energy: -13.709 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -38.273 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -377.978392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.978392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.418262 (E_RNA) where: Base-Base interactions energy: -244.505 where: short stacking energy: -121.117 Base-Backbone interact. energy: -0.142 local terms energy: -133.771906 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -36.980 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -370.598320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.598320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.903568 (E_RNA) where: Base-Base interactions energy: -254.482 where: short stacking energy: -113.395 Base-Backbone interact. energy: -0.535 local terms energy: -115.887214 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -20.167 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -31.142 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -364.233086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.233086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.733077 (E_RNA) where: Base-Base interactions energy: -252.175 where: short stacking energy: -117.674 Base-Backbone interact. energy: -0.417 local terms energy: -113.141714 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -32.707 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: 10, replica: 10 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -352.661507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.661507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.183068 (E_RNA) where: Base-Base interactions energy: -247.440 where: short stacking energy: -111.647 Base-Backbone interact. energy: 0.749 local terms energy: -106.492201 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: -27.718 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -472.284437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.284437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.535382 (E_RNA) where: Base-Base interactions energy: -327.508 where: short stacking energy: -138.528 Base-Backbone interact. energy: -0.467 local terms energy: -144.560549 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -41.736 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -467.007250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.007250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.064864 (E_RNA) where: Base-Base interactions energy: -322.954 where: short stacking energy: -143.412 Base-Backbone interact. energy: -1.610 local terms energy: -142.500445 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -40.145 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -455.769153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.769153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.361305 (E_RNA) where: Base-Base interactions energy: -312.204 where: short stacking energy: -138.310 Base-Backbone interact. energy: -0.005 local terms energy: -145.152736 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -43.465 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: 4, replica: 3 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -451.497857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.497857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.595714 (E_RNA) where: Base-Base interactions energy: -312.293 where: short stacking energy: -147.724 Base-Backbone interact. energy: -0.000 local terms energy: -139.302294 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -44.948 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: 7 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -433.418147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.418147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.164986 (E_RNA) where: Base-Base interactions energy: -297.774 where: short stacking energy: -124.857 Base-Backbone interact. energy: -0.285 local terms energy: -136.106236 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -41.818 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -406.402476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.402476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.926315 (E_RNA) where: Base-Base interactions energy: -274.293 where: short stacking energy: -125.052 Base-Backbone interact. energy: -0.732 local terms energy: -131.901227 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -40.673 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: 7, replica: 4 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -364.801504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.801504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.927725 (E_RNA) where: Base-Base interactions energy: -239.951 where: short stacking energy: -103.978 Base-Backbone interact. energy: -0.590 local terms energy: -124.386202 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -25.799 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -377.159372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.159372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.896808 (E_RNA) where: Base-Base interactions energy: -250.389 where: short stacking energy: -124.735 Base-Backbone interact. energy: 0.091 local terms energy: -127.598851 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -38.128 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: 9, replica: 10 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -359.639116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.639116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.974220 (E_RNA) where: Base-Base interactions energy: -236.193 where: short stacking energy: -116.418 Base-Backbone interact. energy: -0.025 local terms energy: -123.756397 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -31.084 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: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -361.753324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.753324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.861891 (E_RNA) where: Base-Base interactions energy: -246.394 where: short stacking energy: -112.539 Base-Backbone interact. energy: -1.021 local terms energy: -114.446990 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -28.772 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -474.934125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.934125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.559745 (E_RNA) where: Base-Base interactions energy: -321.837 where: short stacking energy: -139.619 Base-Backbone interact. energy: -0.636 local terms energy: -154.086499 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -42.932 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: 2, replica: 2 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -460.517553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.517553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.919328 (E_RNA) where: Base-Base interactions energy: -320.861 where: short stacking energy: -132.745 Base-Backbone interact. energy: -0.891 local terms energy: -139.167490 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -37.487 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -458.179653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.179653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.129580 (E_RNA) where: Base-Base interactions energy: -313.967 where: short stacking energy: -146.122 Base-Backbone interact. energy: -0.106 local terms energy: -146.056944 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -47.096 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -442.477578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.477578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.671741 (E_RNA) where: Base-Base interactions energy: -296.388 where: short stacking energy: -136.822 Base-Backbone interact. energy: -0.217 local terms energy: -146.067143 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -42.921 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: 7 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -441.005804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.005804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.735549 (E_RNA) where: Base-Base interactions energy: -305.794 where: short stacking energy: -141.762 Base-Backbone interact. energy: 0.251 local terms energy: -137.192459 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -41.778 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: 6, replica: 4 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -384.617358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.617358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.693779 (E_RNA) where: Base-Base interactions energy: -255.460 where: short stacking energy: -102.377 Base-Backbone interact. energy: -0.202 local terms energy: -131.031018 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -29.206 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: 7, replica: 5 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -380.531921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.531921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.007961 (E_RNA) where: Base-Base interactions energy: -262.087 where: short stacking energy: -122.313 Base-Backbone interact. energy: -0.183 local terms energy: -119.738011 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -10.153 tors. eta vs tors. theta energy: -41.513 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -433.712809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.712809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.169318 (E_RNA) where: Base-Base interactions energy: -295.116 where: short stacking energy: -138.924 Base-Backbone interact. energy: -0.215 local terms energy: -138.837562 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -44.652 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: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -373.411042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.411042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.684105 (E_RNA) where: Base-Base interactions energy: -254.511 where: short stacking energy: -117.337 Base-Backbone interact. energy: -0.387 local terms energy: -119.786050 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -39.655 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -344.630218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.630218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.923582 (E_RNA) where: Base-Base interactions energy: -229.386 where: short stacking energy: -111.412 Base-Backbone interact. energy: 0.241 local terms energy: -115.778957 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -32.350 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: 1, replica: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -463.285820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.285820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.308324 (E_RNA) where: Base-Base interactions energy: -316.666 where: short stacking energy: -137.089 Base-Backbone interact. energy: -0.399 local terms energy: -146.243470 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -40.094 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -472.130512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.130512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.335757 (E_RNA) where: Base-Base interactions energy: -329.427 where: short stacking energy: -141.428 Base-Backbone interact. energy: -0.282 local terms energy: -142.626850 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -43.220 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -452.637133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.637133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.247404 (E_RNA) where: Base-Base interactions energy: -310.721 where: short stacking energy: -148.731 Base-Backbone interact. energy: -0.585 local terms energy: -141.941460 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -45.731 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -450.549719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.549719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.703982 (E_RNA) where: Base-Base interactions energy: -308.852 where: short stacking energy: -146.471 Base-Backbone interact. energy: -0.241 local terms energy: -141.611299 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -429.796789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.796789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.511365 (E_RNA) where: Base-Base interactions energy: -293.997 where: short stacking energy: -138.281 Base-Backbone interact. energy: -0.080 local terms energy: -136.434869 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -42.887 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: 6, replica: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -429.401630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.401630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.537351 (E_RNA) where: Base-Base interactions energy: -289.622 where: short stacking energy: -134.843 Base-Backbone interact. energy: -0.066 local terms energy: -139.849596 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -14.815 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -44.566 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -415.052730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.052730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.322838 (E_RNA) where: Base-Base interactions energy: -282.292 where: short stacking energy: -135.611 Base-Backbone interact. energy: 3.516 local terms energy: -136.547629 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -40.725 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: 5 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -363.061187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.061187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.075769 (E_RNA) where: Base-Base interactions energy: -234.475 where: short stacking energy: -110.267 Base-Backbone interact. energy: -1.302 local terms energy: -129.299471 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -32.702 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: 6 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -344.695805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.695805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.246889 (E_RNA) where: Base-Base interactions energy: -215.972 where: short stacking energy: -94.321 Base-Backbone interact. energy: -0.650 local terms energy: -128.624297 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -27.674 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: 10, replica: 8 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -360.124273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.124273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.213171 (E_RNA) where: Base-Base interactions energy: -240.742 where: short stacking energy: -111.633 Base-Backbone interact. energy: -0.718 local terms energy: -118.753409 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -29.194 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -466.644305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.644305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.879828 (E_RNA) where: Base-Base interactions energy: -312.851 where: short stacking energy: -152.011 Base-Backbone interact. energy: -0.041 local terms energy: -153.988571 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -46.794 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -459.444136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.444136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.509859 (E_RNA) where: Base-Base interactions energy: -321.528 where: short stacking energy: -148.019 Base-Backbone interact. energy: -0.100 local terms energy: -137.881902 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -45.331 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -462.402587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.402587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.528955 (E_RNA) where: Base-Base interactions energy: -313.721 where: short stacking energy: -134.083 Base-Backbone interact. energy: -0.960 local terms energy: -147.847786 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -40.105 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: 199 Temperature: 1.050000 Total energy: -451.012921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.012921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.333265 (E_RNA) where: Base-Base interactions energy: -301.804 where: short stacking energy: -147.432 Base-Backbone interact. energy: -0.061 local terms energy: -149.468464 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -42.276 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: 7 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -430.385040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.385040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.790423 (E_RNA) where: Base-Base interactions energy: -292.766 where: short stacking energy: -140.754 Base-Backbone interact. energy: -0.538 local terms energy: -137.486158 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -44.107 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -431.115752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.115752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.482550 (E_RNA) where: Base-Base interactions energy: -298.118 where: short stacking energy: -141.862 Base-Backbone interact. energy: -0.281 local terms energy: -134.084139 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -45.166 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -409.804759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.804759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.504392 (E_RNA) where: Base-Base interactions energy: -289.869 where: short stacking energy: -132.082 Base-Backbone interact. energy: -0.159 local terms energy: -121.476667 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -19.975 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -38.299 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -367.272890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.272890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.325190 (E_RNA) where: Base-Base interactions energy: -242.012 where: short stacking energy: -111.513 Base-Backbone interact. energy: -0.234 local terms energy: -125.079884 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -30.238 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -354.810056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.810056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.954561 (E_RNA) where: Base-Base interactions energy: -229.301 where: short stacking energy: -104.653 Base-Backbone interact. energy: 0.570 local terms energy: -126.223963 where: bonds (distance) C4'-P energy: -30.116 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -28.365 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -348.321918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.321918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.655198 (E_RNA) where: Base-Base interactions energy: -236.000 where: short stacking energy: -108.251 Base-Backbone interact. energy: -0.155 local terms energy: -112.500073 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -27.947 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -456.065900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.065900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.172273 (E_RNA) where: Base-Base interactions energy: -312.015 where: short stacking energy: -153.140 Base-Backbone interact. energy: -0.250 local terms energy: -143.907784 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -41.830 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: 9 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -482.424657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.424657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.503327 (E_RNA) where: Base-Base interactions energy: -336.671 where: short stacking energy: -146.984 Base-Backbone interact. energy: -0.708 local terms energy: -145.124173 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -40.150 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: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -441.050871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.050871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.174895 (E_RNA) where: Base-Base interactions energy: -311.697 where: short stacking energy: -135.377 Base-Backbone interact. energy: -0.295 local terms energy: -129.183516 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -39.398 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: 3 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -434.497695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.497695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.626593 (E_RNA) where: Base-Base interactions energy: -304.255 where: short stacking energy: -135.143 Base-Backbone interact. energy: -0.310 local terms energy: -130.062022 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -37.424 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -451.535005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.535005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.552948 (E_RNA) where: Base-Base interactions energy: -312.786 where: short stacking energy: -142.244 Base-Backbone interact. energy: -0.221 local terms energy: -139.546510 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -42.574 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: 6, replica: 7 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -418.901049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.901049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.180973 (E_RNA) where: Base-Base interactions energy: -285.412 where: short stacking energy: -140.364 Base-Backbone interact. energy: -0.369 local terms energy: -136.400026 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -42.645 Dist. restrs. and SS energy: 3.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -419.119830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.119830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.498722 (E_RNA) where: Base-Base interactions energy: -287.035 where: short stacking energy: -139.079 Base-Backbone interact. energy: -0.013 local terms energy: -132.450943 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -42.685 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -407.003167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.003167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.310479 (E_RNA) where: Base-Base interactions energy: -270.371 where: short stacking energy: -118.634 Base-Backbone interact. energy: -0.131 local terms energy: -136.807901 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -38.425 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: 6 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -356.424443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.424443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.676464 (E_RNA) where: Base-Base interactions energy: -233.338 where: short stacking energy: -107.418 Base-Backbone interact. energy: -0.164 local terms energy: -123.174414 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -27.528 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: 8 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -355.786744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.786744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.202500 (E_RNA) where: Base-Base interactions energy: -240.229 where: short stacking energy: -118.527 Base-Backbone interact. energy: -0.416 local terms energy: -115.557400 where: bonds (distance) C4'-P energy: -14.268 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -35.847 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -463.840584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.840584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.182777 (E_RNA) where: Base-Base interactions energy: -306.150 where: short stacking energy: -145.250 Base-Backbone interact. energy: -1.108 local terms energy: -156.924992 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -47.803 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -470.271798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.271798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.456592 (E_RNA) where: Base-Base interactions energy: -331.307 where: short stacking energy: -140.968 Base-Backbone interact. energy: -0.100 local terms energy: -139.049420 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -38.869 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -450.560003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.560003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.669798 (E_RNA) where: Base-Base interactions energy: -314.546 where: short stacking energy: -133.246 Base-Backbone interact. energy: -0.000 local terms energy: -136.123550 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -37.865 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: 10 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -448.083781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.083781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.535060 (E_RNA) where: Base-Base interactions energy: -307.173 where: short stacking energy: -128.088 Base-Backbone interact. energy: -0.689 local terms energy: -141.672846 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -41.708 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -443.758661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.758661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.671056 (E_RNA) where: Base-Base interactions energy: -307.616 where: short stacking energy: -140.709 Base-Backbone interact. energy: -0.008 local terms energy: -139.047229 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -45.098 Dist. restrs. and SS energy: 2.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -420.759179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.759179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.132231 (E_RNA) where: Base-Base interactions energy: -282.586 where: short stacking energy: -135.003 Base-Backbone interact. energy: -0.021 local terms energy: -138.525137 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -41.062 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: 7 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -406.268594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.268594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.455172 (E_RNA) where: Base-Base interactions energy: -275.391 where: short stacking energy: -129.128 Base-Backbone interact. energy: -0.008 local terms energy: -133.056774 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -34.726 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -374.738053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.738053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.898722 (E_RNA) where: Base-Base interactions energy: -259.033 where: short stacking energy: -115.568 Base-Backbone interact. energy: -0.328 local terms energy: -115.538062 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -33.707 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -388.174643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.174643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.385511 (E_RNA) where: Base-Base interactions energy: -260.311 where: short stacking energy: -111.353 Base-Backbone interact. energy: -1.002 local terms energy: -127.072256 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -33.934 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -339.954395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.954395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.756255 (E_RNA) where: Base-Base interactions energy: -219.183 where: short stacking energy: -102.922 Base-Backbone interact. energy: -0.421 local terms energy: -121.151697 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -28.001 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: 1, replica: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -473.044023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.044023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.586652 (E_RNA) where: Base-Base interactions energy: -316.228 where: short stacking energy: -145.026 Base-Backbone interact. energy: -0.871 local terms energy: -157.487268 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -47.439 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: 9 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -478.202647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.202647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.745385 (E_RNA) where: Base-Base interactions energy: -329.871 where: short stacking energy: -145.534 Base-Backbone interact. energy: -0.731 local terms energy: -148.143444 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -40.124 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: 3, replica: 2 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -457.911499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.911499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.372399 (E_RNA) where: Base-Base interactions energy: -303.982 where: short stacking energy: -145.179 Base-Backbone interact. energy: 0.381 local terms energy: -154.770779 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -33.659 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -42.020 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -439.196843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.196843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.820230 (E_RNA) where: Base-Base interactions energy: -299.929 where: short stacking energy: -133.945 Base-Backbone interact. energy: -0.580 local terms energy: -140.310528 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -43.716 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: 5, replica: 4 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -425.975654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.975654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.186389 (E_RNA) where: Base-Base interactions energy: -299.260 where: short stacking energy: -148.989 Base-Backbone interact. energy: 0.713 local terms energy: -127.639896 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -40.502 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: 3 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -432.117187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.117187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.637988 (E_RNA) where: Base-Base interactions energy: -297.271 where: short stacking energy: -132.755 Base-Backbone interact. energy: -0.374 local terms energy: -134.992917 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -41.870 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: 7, replica: 6 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -401.554947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.554947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.708548 (E_RNA) where: Base-Base interactions energy: -275.889 where: short stacking energy: -122.215 Base-Backbone interact. energy: -0.386 local terms energy: -125.434026 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -38.598 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: 202 Temperature: 1.250000 Total energy: -411.601628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.601628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.005080 (E_RNA) where: Base-Base interactions energy: -278.822 where: short stacking energy: -139.961 Base-Backbone interact. energy: -0.152 local terms energy: -133.031433 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -41.571 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -352.846978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.846978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.208498 (E_RNA) where: Base-Base interactions energy: -228.919 where: short stacking energy: -98.078 Base-Backbone interact. energy: -0.069 local terms energy: -124.220320 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -27.523 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: 10, replica: 5 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -351.444404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.444404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.560041 (E_RNA) where: Base-Base interactions energy: -245.788 where: short stacking energy: -113.918 Base-Backbone interact. energy: -0.054 local terms energy: -105.718575 where: bonds (distance) C4'-P energy: -9.190 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -33.632 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -466.358770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.358770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.043399 (E_RNA) where: Base-Base interactions energy: -322.753 where: short stacking energy: -150.837 Base-Backbone interact. energy: -0.021 local terms energy: -145.269266 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -43.155 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -459.920377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.920377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.480143 (E_RNA) where: Base-Base interactions energy: -297.483 where: short stacking energy: -147.424 Base-Backbone interact. energy: -0.081 local terms energy: -162.916456 where: bonds (distance) C4'-P energy: -31.159 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -43.657 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -468.394358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.394358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.756805 (E_RNA) where: Base-Base interactions energy: -324.642 where: short stacking energy: -148.558 Base-Backbone interact. energy: -0.675 local terms energy: -143.440071 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -41.459 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: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -449.851269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.851269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.317125 (E_RNA) where: Base-Base interactions energy: -320.101 where: short stacking energy: -132.817 Base-Backbone interact. energy: -0.267 local terms energy: -129.949468 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -36.863 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -438.253185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.253185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.650357 (E_RNA) where: Base-Base interactions energy: -288.669 where: short stacking energy: -137.003 Base-Backbone interact. energy: -0.061 local terms energy: -149.920482 where: bonds (distance) C4'-P energy: -32.920 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -44.771 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: 3 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -408.358922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.358922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.689936 (E_RNA) where: Base-Base interactions energy: -271.928 where: short stacking energy: -125.243 Base-Backbone interact. energy: -0.071 local terms energy: -136.691065 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -36.079 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: 6 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -381.237672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.237672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.413521 (E_RNA) where: Base-Base interactions energy: -256.020 where: short stacking energy: -132.051 Base-Backbone interact. energy: 1.042 local terms energy: -126.435428 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -34.002 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: 7 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -384.345205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.345205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.840260 (E_RNA) where: Base-Base interactions energy: -267.151 where: short stacking energy: -119.671 Base-Backbone interact. energy: -0.507 local terms energy: -117.181993 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -31.349 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -371.754976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.754976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.808790 (E_RNA) where: Base-Base interactions energy: -255.629 where: short stacking energy: -102.090 Base-Backbone interact. energy: -0.221 local terms energy: -116.958559 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -29.676 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -356.795103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.795103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.960442 (E_RNA) where: Base-Base interactions energy: -237.387 where: short stacking energy: -111.200 Base-Backbone interact. energy: -0.163 local terms energy: -121.410232 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -29.393 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: 2 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -460.686345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.686345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.924518 (E_RNA) where: Base-Base interactions energy: -316.836 where: short stacking energy: -146.559 Base-Backbone interact. energy: -0.253 local terms energy: -144.835111 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -43.239 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: 2, replica: 1 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -457.786709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.786709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.894063 (E_RNA) where: Base-Base interactions energy: -307.586 where: short stacking energy: -141.599 Base-Backbone interact. energy: -0.004 local terms energy: -150.303510 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -44.067 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -464.964718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.964718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.979403 (E_RNA) where: Base-Base interactions energy: -323.887 where: short stacking energy: -133.284 Base-Backbone interact. energy: -0.236 local terms energy: -140.856731 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -38.769 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -427.258778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.258778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.201651 (E_RNA) where: Base-Base interactions energy: -293.173 where: short stacking energy: -123.023 Base-Backbone interact. energy: -0.405 local terms energy: -134.624401 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -39.036 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -438.822834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.822834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.358950 (E_RNA) where: Base-Base interactions energy: -293.618 where: short stacking energy: -133.157 Base-Backbone interact. energy: -0.119 local terms energy: -145.622650 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -38.528 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -432.486044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.486044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.955595 (E_RNA) where: Base-Base interactions energy: -295.630 where: short stacking energy: -146.709 Base-Backbone interact. energy: -0.077 local terms energy: -137.248413 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -47.003 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: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -401.730906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.730906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.986977 (E_RNA) where: Base-Base interactions energy: -277.963 where: short stacking energy: -113.905 Base-Backbone interact. energy: -0.119 local terms energy: -123.905360 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -33.566 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -367.133312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.133312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.428447 (E_RNA) where: Base-Base interactions energy: -252.809 where: short stacking energy: -123.982 Base-Backbone interact. energy: -0.246 local terms energy: -114.372778 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -33.334 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -338.604777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.604777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.719264 (E_RNA) where: Base-Base interactions energy: -220.538 where: short stacking energy: -92.006 Base-Backbone interact. energy: -1.287 local terms energy: -118.894096 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -29.011 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: 10, replica: 5 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -346.878807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.878807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.431799 (E_RNA) where: Base-Base interactions energy: -233.119 where: short stacking energy: -104.452 Base-Backbone interact. energy: -0.826 local terms energy: -113.486472 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -17.345 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -29.493 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: 1, replica: 2 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -464.794794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.794794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.961902 (E_RNA) where: Base-Base interactions energy: -312.147 where: short stacking energy: -142.129 Base-Backbone interact. energy: -0.177 local terms energy: -154.637557 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -45.094 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -468.459860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.459860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.767234 (E_RNA) where: Base-Base interactions energy: -324.369 where: short stacking energy: -136.750 Base-Backbone interact. energy: -1.024 local terms energy: -143.374784 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -38.039 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: 1 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -448.747785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.747785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.985746 (E_RNA) where: Base-Base interactions energy: -309.183 where: short stacking energy: -146.054 Base-Backbone interact. energy: -0.344 local terms energy: -139.458820 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -39.043 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -439.106522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.106522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.275517 (E_RNA) where: Base-Base interactions energy: -300.093 where: short stacking energy: -144.174 Base-Backbone interact. energy: 0.021 local terms energy: -139.203177 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -42.893 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: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -427.652889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.652889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.732723 (E_RNA) where: Base-Base interactions energy: -301.796 where: short stacking energy: -123.266 Base-Backbone interact. energy: -0.247 local terms energy: -125.689545 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -37.404 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -425.128068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.128068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.648864 (E_RNA) where: Base-Base interactions energy: -289.824 where: short stacking energy: -120.946 Base-Backbone interact. energy: -0.714 local terms energy: -135.110615 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -35.231 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: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -413.681034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.681034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.727677 (E_RNA) where: Base-Base interactions energy: -287.171 where: short stacking energy: -121.366 Base-Backbone interact. energy: -0.053 local terms energy: -126.503709 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -35.237 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: 7 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -368.851826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.851826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.238076 (E_RNA) where: Base-Base interactions energy: -247.494 where: short stacking energy: -121.736 Base-Backbone interact. energy: -0.368 local terms energy: -121.375550 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -32.247 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: 9, replica: 8 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -343.835185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.835185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.947015 (E_RNA) where: Base-Base interactions energy: -236.450 where: short stacking energy: -97.046 Base-Backbone interact. energy: -0.487 local terms energy: -107.009988 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -18.891 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -26.460 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -356.162530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.162530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.582386 (E_RNA) where: Base-Base interactions energy: -234.722 where: short stacking energy: -116.734 Base-Backbone interact. energy: -0.319 local terms energy: -121.541437 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -31.768 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -469.640232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.640232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.793945 (E_RNA) where: Base-Base interactions energy: -327.799 where: short stacking energy: -136.683 Base-Backbone interact. energy: -0.027 local terms energy: -141.967455 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -40.648 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -453.276239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.276239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.160149 (E_RNA) where: Base-Base interactions energy: -315.332 where: short stacking energy: -143.354 Base-Backbone interact. energy: -0.427 local terms energy: -138.401593 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -40.868 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -457.658220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.658220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.794586 (E_RNA) where: Base-Base interactions energy: -300.888 where: short stacking energy: -147.235 Base-Backbone interact. energy: -0.131 local terms energy: -156.775936 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -46.162 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: 1 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -451.980207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.980207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.152795 (E_RNA) where: Base-Base interactions energy: -325.164 where: short stacking energy: -137.316 Base-Backbone interact. energy: 0.913 local terms energy: -127.902066 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -37.705 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: 4 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -433.668537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.668537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.858138 (E_RNA) where: Base-Base interactions energy: -302.997 where: short stacking energy: -126.545 Base-Backbone interact. energy: -0.739 local terms energy: -130.121832 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -38.413 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -395.697632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.697632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.193205 (E_RNA) where: Base-Base interactions energy: -273.641 where: short stacking energy: -116.901 Base-Backbone interact. energy: -0.299 local terms energy: -122.253476 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -30.264 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: 7, replica: 6 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -410.427807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.427807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.861086 (E_RNA) where: Base-Base interactions energy: -280.917 where: short stacking energy: -107.837 Base-Backbone interact. energy: 0.252 local terms energy: -130.195757 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -37.605 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: 7 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -397.686173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.686173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.023922 (E_RNA) where: Base-Base interactions energy: -270.642 where: short stacking energy: -128.167 Base-Backbone interact. energy: -0.585 local terms energy: -126.796414 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -39.130 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: 5 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -359.003035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.003035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.341460 (E_RNA) where: Base-Base interactions energy: -245.354 where: short stacking energy: -119.153 Base-Backbone interact. energy: -0.274 local terms energy: -113.713361 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -31.644 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: 8 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -357.975158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.975158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.145899 (E_RNA) where: Base-Base interactions energy: -235.431 where: short stacking energy: -106.843 Base-Backbone interact. energy: -0.144 local terms energy: -122.570848 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -17.123 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -33.870 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: 1, replica: 9 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -470.854303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.854303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.877039 (E_RNA) where: Base-Base interactions energy: -329.084 where: short stacking energy: -145.074 Base-Backbone interact. energy: -0.504 local terms energy: -141.289228 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -40.299 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -461.543364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.543364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.873655 (E_RNA) where: Base-Base interactions energy: -309.312 where: short stacking energy: -136.153 Base-Backbone interact. energy: -0.099 local terms energy: -153.461964 where: bonds (distance) C4'-P energy: -30.385 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -41.977 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -449.931202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.931202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.004834 (E_RNA) where: Base-Base interactions energy: -302.946 where: short stacking energy: -138.454 Base-Backbone interact. energy: -1.693 local terms energy: -145.366037 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -43.543 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -451.327284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.327284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.425632 (E_RNA) where: Base-Base interactions energy: -314.825 where: short stacking energy: -138.683 Base-Backbone interact. energy: -0.116 local terms energy: -136.484243 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -35.096 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -440.568711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.568711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.724581 (E_RNA) where: Base-Base interactions energy: -302.528 where: short stacking energy: -124.066 Base-Backbone interact. energy: -1.752 local terms energy: -136.443982 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -38.932 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -421.915881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.915881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.120792 (E_RNA) where: Base-Base interactions energy: -290.146 where: short stacking energy: -124.088 Base-Backbone interact. energy: -0.403 local terms energy: -131.572024 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -35.954 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -404.978494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.978494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.144180 (E_RNA) where: Base-Base interactions energy: -284.059 where: short stacking energy: -126.992 Base-Backbone interact. energy: -1.279 local terms energy: -119.805978 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -31.183 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: 5 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -366.681676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.681676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.851476 (E_RNA) where: Base-Base interactions energy: -253.605 where: short stacking energy: -115.998 Base-Backbone interact. energy: -0.906 local terms energy: -112.340447 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -28.791 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -368.525330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.525330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.406883 (E_RNA) where: Base-Base interactions energy: -242.227 where: short stacking energy: -121.468 Base-Backbone interact. energy: -0.318 local terms energy: -127.862489 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -36.895 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -346.846892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.846892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.944357 (E_RNA) where: Base-Base interactions energy: -231.230 where: short stacking energy: -104.154 Base-Backbone interact. energy: -0.603 local terms energy: -117.111728 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -29.577 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -475.143825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.143825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.539853 (E_RNA) where: Base-Base interactions energy: -319.725 where: short stacking energy: -140.715 Base-Backbone interact. energy: -0.132 local terms energy: -155.682416 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -42.291 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -448.796332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.796332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.380495 (E_RNA) where: Base-Base interactions energy: -292.856 where: short stacking energy: -138.622 Base-Backbone interact. energy: -0.291 local terms energy: -156.233660 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -43.684 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -451.771472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.771472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.456712 (E_RNA) where: Base-Base interactions energy: -305.042 where: short stacking energy: -144.575 Base-Backbone interact. energy: -0.282 local terms energy: -148.132055 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -44.209 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -429.255505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.255505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.449329 (E_RNA) where: Base-Base interactions energy: -292.593 where: short stacking energy: -132.912 Base-Backbone interact. energy: -1.011 local terms energy: -135.844501 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -41.947 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: 6 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -425.697196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.697196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.565195 (E_RNA) where: Base-Base interactions energy: -295.970 where: short stacking energy: -125.090 Base-Backbone interact. energy: -0.403 local terms energy: -130.191679 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -36.082 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -413.905096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.905096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.967279 (E_RNA) where: Base-Base interactions energy: -276.304 where: short stacking energy: -131.754 Base-Backbone interact. energy: -0.157 local terms energy: -138.506336 where: bonds (distance) C4'-P energy: -30.609 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -37.461 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -383.544706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.544706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.778001 (E_RNA) where: Base-Base interactions energy: -270.633 where: short stacking energy: -115.417 Base-Backbone interact. energy: -0.041 local terms energy: -113.104041 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -17.063 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -30.071 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: 8, replica: 3 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -362.952706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.952706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.131085 (E_RNA) where: Base-Base interactions energy: -246.623 where: short stacking energy: -113.336 Base-Backbone interact. energy: -0.098 local terms energy: -116.410373 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -27.605 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -352.796807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.796807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.445240 (E_RNA) where: Base-Base interactions energy: -234.596 where: short stacking energy: -109.222 Base-Backbone interact. energy: -0.094 local terms energy: -122.754533 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -12.925 tors. eta vs tors. theta energy: -33.419 Dist. restrs. and SS energy: 4.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -384.316793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.316793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.609556 (E_RNA) where: Base-Base interactions energy: -262.831 where: short stacking energy: -127.065 Base-Backbone interact. energy: -0.596 local terms energy: -121.182781 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -35.858 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: 1, replica: 9 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -476.674671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.674671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.745194 (E_RNA) where: Base-Base interactions energy: -329.895 where: short stacking energy: -142.757 Base-Backbone interact. energy: -0.142 local terms energy: -146.708197 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -40.887 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -446.336071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.336071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.793247 (E_RNA) where: Base-Base interactions energy: -297.733 where: short stacking energy: -146.807 Base-Backbone interact. energy: -0.432 local terms energy: -148.627951 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -43.841 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: 3, replica: 4 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -455.080482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.080482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.282690 (E_RNA) where: Base-Base interactions energy: -319.359 where: short stacking energy: -141.719 Base-Backbone interact. energy: 0.396 local terms energy: -137.320212 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -44.141 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -439.789791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.789791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.924573 (E_RNA) where: Base-Base interactions energy: -287.995 where: short stacking energy: -135.003 Base-Backbone interact. energy: -0.348 local terms energy: -151.581717 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -45.527 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: 6 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -464.330595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.330595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.454507 (E_RNA) where: Base-Base interactions energy: -324.854 where: short stacking energy: -135.299 Base-Backbone interact. energy: -0.119 local terms energy: -139.481294 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -39.406 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -409.868245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.868245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.104289 (E_RNA) where: Base-Base interactions energy: -288.958 where: short stacking energy: -133.769 Base-Backbone interact. energy: -0.123 local terms energy: -122.023159 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -10.654 tors. eta vs tors. theta energy: -38.395 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: 209 Temperature: 1.200000 Total energy: -382.809522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.809522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.352422 (E_RNA) where: Base-Base interactions energy: -272.149 where: short stacking energy: -107.306 Base-Backbone interact. energy: -0.211 local terms energy: -110.992559 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -22.670 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -27.220 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: 8, replica: 8 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -370.067886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.067886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.385480 (E_RNA) where: Base-Base interactions energy: -252.636 where: short stacking energy: -105.586 Base-Backbone interact. energy: -0.264 local terms energy: -118.485963 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -31.243 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -362.638098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.638098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.803890 (E_RNA) where: Base-Base interactions energy: -246.621 where: short stacking energy: -119.726 Base-Backbone interact. energy: -0.099 local terms energy: -117.084024 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -35.771 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: 10, replica: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -343.214018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.214018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.909128 (E_RNA) where: Base-Base interactions energy: -218.452 where: short stacking energy: -94.184 Base-Backbone interact. energy: -0.250 local terms energy: -125.206422 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -30.357 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -476.219759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.219759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.249181 (E_RNA) where: Base-Base interactions energy: -323.368 where: short stacking energy: -143.566 Base-Backbone interact. energy: -1.031 local terms energy: -151.849700 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -40.901 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -452.312354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.312354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.418556 (E_RNA) where: Base-Base interactions energy: -299.693 where: short stacking energy: -142.113 Base-Backbone interact. energy: -0.100 local terms energy: -152.625638 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -44.300 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -438.633348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.633348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.770743 (E_RNA) where: Base-Base interactions energy: -290.757 where: short stacking energy: -142.052 Base-Backbone interact. energy: -0.594 local terms energy: -147.419488 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -45.037 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: 4 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -464.193958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.193958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.137330 (E_RNA) where: Base-Base interactions energy: -321.135 where: short stacking energy: -144.023 Base-Backbone interact. energy: -0.051 local terms energy: -144.951677 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -43.458 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: 5, replica: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -430.398124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.398124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.980690 (E_RNA) where: Base-Base interactions energy: -290.849 where: short stacking energy: -139.633 Base-Backbone interact. energy: -0.001 local terms energy: -140.130428 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -44.777 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: 6 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -425.281759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.281759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.393520 (E_RNA) where: Base-Base interactions energy: -289.206 where: short stacking energy: -133.447 Base-Backbone interact. energy: -0.073 local terms energy: -136.114458 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -37.421 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: 210 Temperature: 1.200000 Total energy: -425.837785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.837785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.154847 (E_RNA) where: Base-Base interactions energy: -288.545 where: short stacking energy: -132.234 Base-Backbone interact. energy: -0.728 local terms energy: -138.881575 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -39.600 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -371.989792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.989792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.487135 (E_RNA) where: Base-Base interactions energy: -269.559 where: short stacking energy: -120.812 Base-Backbone interact. energy: -0.893 local terms energy: -107.035346 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -28.707 Dist. restrs. and SS energy: 5.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -365.209845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.209845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.088927 (E_RNA) where: Base-Base interactions energy: -247.601 where: short stacking energy: -113.303 Base-Backbone interact. energy: -0.141 local terms energy: -120.347420 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -29.005 Dist. restrs. and SS energy: 2.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -352.024409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.024409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.177642 (E_RNA) where: Base-Base interactions energy: -231.362 where: short stacking energy: -112.756 Base-Backbone interact. energy: -0.188 local terms energy: -120.627359 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -37.236 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: 1, replica: 9 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -476.684802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.684802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.893357 (E_RNA) where: Base-Base interactions energy: -327.627 where: short stacking energy: -144.588 Base-Backbone interact. energy: -0.064 local terms energy: -149.201618 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -42.377 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: 2 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -459.870743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.870743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.908448 (E_RNA) where: Base-Base interactions energy: -319.365 where: short stacking energy: -152.748 Base-Backbone interact. energy: -0.004 local terms energy: -140.538829 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -44.670 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -458.370435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.370435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.558625 (E_RNA) where: Base-Base interactions energy: -320.481 where: short stacking energy: -144.507 Base-Backbone interact. energy: -1.117 local terms energy: -136.960310 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -43.733 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -442.729477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.729477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.098413 (E_RNA) where: Base-Base interactions energy: -295.169 where: short stacking energy: -138.269 Base-Backbone interact. energy: -0.519 local terms energy: -147.410217 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -46.328 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: 5, replica: 4 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -436.623194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.623194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.394825 (E_RNA) where: Base-Base interactions energy: -306.078 where: short stacking energy: -134.504 Base-Backbone interact. energy: -0.004 local terms energy: -132.312939 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -17.306 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -44.078 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -428.802145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.802145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.880855 (E_RNA) where: Base-Base interactions energy: -288.381 where: short stacking energy: -128.555 Base-Backbone interact. energy: -0.962 local terms energy: -139.538459 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -44.442 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -415.845405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.845405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.201877 (E_RNA) where: Base-Base interactions energy: -280.911 where: short stacking energy: -128.269 Base-Backbone interact. energy: -0.180 local terms energy: -135.110744 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -39.590 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: 8, replica: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -369.423810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.423810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.362715 (E_RNA) where: Base-Base interactions energy: -253.941 where: short stacking energy: -122.655 Base-Backbone interact. energy: -0.901 local terms energy: -116.520438 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -33.811 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -351.621962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.621962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.732383 (E_RNA) where: Base-Base interactions energy: -235.751 where: short stacking energy: -96.445 Base-Backbone interact. energy: -0.929 local terms energy: -115.052014 where: bonds (distance) C4'-P energy: -13.163 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -31.257 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -355.669810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.669810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.842984 (E_RNA) where: Base-Base interactions energy: -233.932 where: short stacking energy: -113.052 Base-Backbone interact. energy: -0.214 local terms energy: -121.696459 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -30.870 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: 212 Temperature: 0.900000 Total energy: -474.879306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.879306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.974796 (E_RNA) where: Base-Base interactions energy: -319.419 where: short stacking energy: -157.185 Base-Backbone interact. energy: -0.009 local terms energy: -155.546488 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -44.187 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -466.435921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.435921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.791275 (E_RNA) where: Base-Base interactions energy: -317.449 where: short stacking energy: -136.966 Base-Backbone interact. energy: -0.105 local terms energy: -149.236366 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -42.205 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -454.833925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.833925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.971737 (E_RNA) where: Base-Base interactions energy: -303.478 where: short stacking energy: -143.122 Base-Backbone interact. energy: -0.020 local terms energy: -151.473741 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -44.582 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: 10 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -446.609181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.609181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.864842 (E_RNA) where: Base-Base interactions energy: -303.144 where: short stacking energy: -129.702 Base-Backbone interact. energy: -1.540 local terms energy: -142.180855 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -44.257 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -460.726259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.726259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.960961 (E_RNA) where: Base-Base interactions energy: -314.880 where: short stacking energy: -139.764 Base-Backbone interact. energy: -0.146 local terms energy: -145.935113 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -42.698 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: 4 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -410.861752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.861752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.150351 (E_RNA) where: Base-Base interactions energy: -280.529 where: short stacking energy: -125.281 Base-Backbone interact. energy: -0.442 local terms energy: -130.179571 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -34.700 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: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -374.594616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.594616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.520776 (E_RNA) where: Base-Base interactions energy: -253.772 where: short stacking energy: -114.548 Base-Backbone interact. energy: -0.213 local terms energy: -121.535464 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -30.570 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -401.975185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.975185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.064134 (E_RNA) where: Base-Base interactions energy: -280.652 where: short stacking energy: -129.589 Base-Backbone interact. energy: -0.116 local terms energy: -121.295670 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -35.771 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -353.598444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.598444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.987582 (E_RNA) where: Base-Base interactions energy: -244.506 where: short stacking energy: -98.697 Base-Backbone interact. energy: -0.303 local terms energy: -109.178484 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -21.423 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: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -336.435789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.435789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.399734 (E_RNA) where: Base-Base interactions energy: -225.388 where: short stacking energy: -105.375 Base-Backbone interact. energy: -0.191 local terms energy: -113.821173 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: -32.590 Dist. restrs. and SS energy: 2.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -455.856096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.856096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.944360 (E_RNA) where: Base-Base interactions energy: -309.854 where: short stacking energy: -139.753 Base-Backbone interact. energy: -0.027 local terms energy: -146.063518 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -41.738 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -476.717379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.717379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.854748 (E_RNA) where: Base-Base interactions energy: -326.827 where: short stacking energy: -144.776 Base-Backbone interact. energy: -0.079 local terms energy: -149.948143 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -43.057 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -462.306508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.306508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.029853 (E_RNA) where: Base-Base interactions energy: -312.707 where: short stacking energy: -147.330 Base-Backbone interact. energy: -0.854 local terms energy: -149.469211 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -44.169 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -440.412392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.412392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.694827 (E_RNA) where: Base-Base interactions energy: -309.197 where: short stacking energy: -137.749 Base-Backbone interact. energy: -0.253 local terms energy: -131.244801 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -39.827 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: 5, replica: 10 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -433.663661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.663661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.324303 (E_RNA) where: Base-Base interactions energy: -291.799 where: short stacking energy: -128.508 Base-Backbone interact. energy: -0.145 local terms energy: -142.379452 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -42.995 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: 6, replica: 4 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -420.055586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.055586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.946776 (E_RNA) where: Base-Base interactions energy: -287.765 where: short stacking energy: -140.452 Base-Backbone interact. energy: -0.025 local terms energy: -134.157724 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -37.443 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -378.990909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.990909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.448463 (E_RNA) where: Base-Base interactions energy: -261.824 where: short stacking energy: -117.654 Base-Backbone interact. energy: -0.020 local terms energy: -120.604978 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -36.027 Dist. restrs. and SS energy: 3.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -396.803498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.803498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.475091 (E_RNA) where: Base-Base interactions energy: -266.033 where: short stacking energy: -116.817 Base-Backbone interact. energy: -0.955 local terms energy: -130.486823 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -40.908 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -341.862917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.862917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.566152 (E_RNA) where: Base-Base interactions energy: -219.955 where: short stacking energy: -85.620 Base-Backbone interact. energy: -0.492 local terms energy: -124.119311 where: bonds (distance) C4'-P energy: -31.748 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -18.296 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -27.986 Dist. restrs. and SS energy: 2.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -359.393716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.393716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.027422 (E_RNA) where: Base-Base interactions energy: -240.573 where: short stacking energy: -118.706 Base-Backbone interact. energy: -0.117 local terms energy: -119.337834 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -31.455 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -475.270680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.270680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.452272 (E_RNA) where: Base-Base interactions energy: -331.200 where: short stacking energy: -148.412 Base-Backbone interact. energy: -0.385 local terms energy: -143.866714 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -42.306 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: 2 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -457.011711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.011711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.129097 (E_RNA) where: Base-Base interactions energy: -310.734 where: short stacking energy: -152.568 Base-Backbone interact. energy: -0.619 local terms energy: -145.775747 where: bonds (distance) C4'-P energy: -31.516 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -42.489 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: 6 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -436.131202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.131202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.599554 (E_RNA) where: Base-Base interactions energy: -293.990 where: short stacking energy: -136.073 Base-Backbone interact. energy: -0.039 local terms energy: -142.570420 where: bonds (distance) C4'-P energy: -30.216 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -40.232 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: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -448.623784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.623784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.786486 (E_RNA) where: Base-Base interactions energy: -297.676 where: short stacking energy: -152.861 Base-Backbone interact. energy: -0.506 local terms energy: -150.603939 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -44.221 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: 214 Temperature: 1.100000 Total energy: -428.777894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.777894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.538819 (E_RNA) where: Base-Base interactions energy: -287.164 where: short stacking energy: -133.133 Base-Backbone interact. energy: -0.766 local terms energy: -142.608979 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -37.187 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: 6, replica: 4 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -417.881680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.881680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.201821 (E_RNA) where: Base-Base interactions energy: -284.934 where: short stacking energy: -125.879 Base-Backbone interact. energy: -0.608 local terms energy: -132.660151 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -42.891 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: 7, replica: 7 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -378.853648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.853648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.980548 (E_RNA) where: Base-Base interactions energy: -247.111 where: short stacking energy: -110.817 Base-Backbone interact. energy: -0.145 local terms energy: -133.724937 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -34.612 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: 8, replica: 8 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -366.724282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.724282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.310146 (E_RNA) where: Base-Base interactions energy: -240.846 where: short stacking energy: -122.820 Base-Backbone interact. energy: 0.246 local terms energy: -126.710315 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -33.575 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: 9, replica: 1 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -369.342669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.342669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.556471 (E_RNA) where: Base-Base interactions energy: -244.248 where: short stacking energy: -110.366 Base-Backbone interact. energy: -0.208 local terms energy: -125.100224 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -29.982 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -336.908198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.908198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.886229 (E_RNA) where: Base-Base interactions energy: -230.144 where: short stacking energy: -103.297 Base-Backbone interact. energy: -0.470 local terms energy: -110.271696 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -10.276 tors. eta vs tors. theta energy: -26.440 Dist. restrs. and SS energy: 3.978 (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: 9 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -486.029205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.029205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.101362 (E_RNA) where: Base-Base interactions energy: -340.007 where: short stacking energy: -149.101 Base-Backbone interact. energy: -0.141 local terms energy: -145.953474 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -42.674 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: 215 Temperature: 0.950000 Total energy: -454.109253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.109253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.999658 (E_RNA) where: Base-Base interactions energy: -309.771 where: short stacking energy: -135.000 Base-Backbone interact. energy: -0.060 local terms energy: -146.168595 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -40.539 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: 3, replica: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -450.283534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.283534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.227593 (E_RNA) where: Base-Base interactions energy: -304.472 where: short stacking energy: -143.675 Base-Backbone interact. energy: -0.291 local terms energy: -147.464471 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -45.773 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: 4, replica: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -443.423005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.423005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.480211 (E_RNA) where: Base-Base interactions energy: -295.809 where: short stacking energy: -138.229 Base-Backbone interact. energy: -0.573 local terms energy: -147.098820 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -44.637 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -436.418505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.418505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.387234 (E_RNA) where: Base-Base interactions energy: -293.129 where: short stacking energy: -133.583 Base-Backbone interact. energy: -0.001 local terms energy: -144.256504 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -43.766 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -416.653499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.653499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.896680 (E_RNA) where: Base-Base interactions energy: -279.220 where: short stacking energy: -131.662 Base-Backbone interact. energy: -0.348 local terms energy: -137.328157 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -17.142 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -43.607 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: 7, replica: 7 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -366.867725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.867725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.794539 (E_RNA) where: Base-Base interactions energy: -244.780 where: short stacking energy: -110.273 Base-Backbone interact. energy: -0.223 local terms energy: -122.791903 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -29.752 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -362.679362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.679362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.072081 (E_RNA) where: Base-Base interactions energy: -244.506 where: short stacking energy: -112.509 Base-Backbone interact. energy: -0.472 local terms energy: -118.093713 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -27.184 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: 8 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -354.098156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.098156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.568664 (E_RNA) where: Base-Base interactions energy: -239.345 where: short stacking energy: -103.030 Base-Backbone interact. energy: -0.326 local terms energy: -115.897512 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -19.709 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -28.397 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -355.437468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.437468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.974015 (E_RNA) where: Base-Base interactions energy: -222.161 where: short stacking energy: -112.525 Base-Backbone interact. energy: 0.503 local terms energy: -134.315715 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -34.701 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: 9 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -470.318658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.318658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.680150 (E_RNA) where: Base-Base interactions energy: -315.362 where: short stacking energy: -134.911 Base-Backbone interact. energy: -0.429 local terms energy: -154.889486 where: bonds (distance) C4'-P energy: -29.760 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -40.180 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: 6 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -457.756822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.756822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.215248 (E_RNA) where: Base-Base interactions energy: -314.467 where: short stacking energy: -145.914 Base-Backbone interact. energy: -0.020 local terms energy: -145.727471 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -42.422 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -455.620787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.620787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.963124 (E_RNA) where: Base-Base interactions energy: -305.881 where: short stacking energy: -145.159 Base-Backbone interact. energy: -0.053 local terms energy: -150.029520 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -41.595 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: 4, replica: 2 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -448.199023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.199023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.205718 (E_RNA) where: Base-Base interactions energy: -305.311 where: short stacking energy: -135.294 Base-Backbone interact. energy: -0.107 local terms energy: -144.787987 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -47.443 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: 5, replica: 10 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -448.575469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.575469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.242628 (E_RNA) where: Base-Base interactions energy: -310.844 where: short stacking energy: -131.580 Base-Backbone interact. energy: -0.007 local terms energy: -140.391583 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -41.343 Dist. restrs. and SS energy: 2.667 (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: 4 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -421.949231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.949231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.276242 (E_RNA) where: Base-Base interactions energy: -288.353 where: short stacking energy: -132.526 Base-Backbone interact. energy: -0.139 local terms energy: -133.783750 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -46.020 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: 7 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -386.414927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.414927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.421304 (E_RNA) where: Base-Base interactions energy: -252.131 where: short stacking energy: -122.742 Base-Backbone interact. energy: -1.415 local terms energy: -132.875379 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -36.759 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -391.264375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.264375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.860286 (E_RNA) where: Base-Base interactions energy: -262.144 where: short stacking energy: -123.156 Base-Backbone interact. energy: -0.013 local terms energy: -129.703528 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -38.021 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -357.340837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.340837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.930961 (E_RNA) where: Base-Base interactions energy: -252.569 where: short stacking energy: -114.231 Base-Backbone interact. energy: -0.599 local terms energy: -104.763634 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -25.028 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: 10, replica: 8 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -352.427980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.427980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.505893 (E_RNA) where: Base-Base interactions energy: -238.324 where: short stacking energy: -100.573 Base-Backbone interact. energy: -0.520 local terms energy: -113.661214 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -29.256 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -477.127648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.127648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.374013 (E_RNA) where: Base-Base interactions energy: -328.581 where: short stacking energy: -144.771 Base-Backbone interact. energy: -1.052 local terms energy: -147.740835 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -41.301 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -468.632113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.632113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.768141 (E_RNA) where: Base-Base interactions energy: -318.020 where: short stacking energy: -151.743 Base-Backbone interact. energy: -0.021 local terms energy: -150.727199 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -45.629 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: 217 Temperature: 1.000000 Total energy: -450.887018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.887018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.161769 (E_RNA) where: Base-Base interactions energy: -302.485 where: short stacking energy: -130.425 Base-Backbone interact. energy: -1.456 local terms energy: -147.220419 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -36.945 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -456.199793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.199793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.888664 (E_RNA) where: Base-Base interactions energy: -312.972 where: short stacking energy: -138.223 Base-Backbone interact. energy: -0.046 local terms energy: -144.870617 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -43.242 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: 5, replica: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -451.317275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.317275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.230305 (E_RNA) where: Base-Base interactions energy: -305.527 where: short stacking energy: -131.034 Base-Backbone interact. energy: 0.074 local terms energy: -147.777753 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -46.437 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -411.909255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.909255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.265604 (E_RNA) where: Base-Base interactions energy: -284.103 where: short stacking energy: -137.073 Base-Backbone interact. energy: -0.370 local terms energy: -127.792763 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -37.663 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: 7 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -367.137788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.137788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.392838 (E_RNA) where: Base-Base interactions energy: -242.094 where: short stacking energy: -105.796 Base-Backbone interact. energy: -0.815 local terms energy: -124.483383 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -29.295 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: 8, replica: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -390.260478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.260478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.624996 (E_RNA) where: Base-Base interactions energy: -260.407 where: short stacking energy: -119.979 Base-Backbone interact. energy: -0.286 local terms energy: -129.932344 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -20.189 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -36.554 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -349.815811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.815811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.824607 (E_RNA) where: Base-Base interactions energy: -240.782 where: short stacking energy: -105.853 Base-Backbone interact. energy: -0.069 local terms energy: -108.973555 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -20.136 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -26.635 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -366.916576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.916576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.127816 (E_RNA) where: Base-Base interactions energy: -257.717 where: short stacking energy: -122.317 Base-Backbone interact. energy: -1.023 local terms energy: -108.388480 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -21.517 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -29.034 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -473.282986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.282986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.447669 (E_RNA) where: Base-Base interactions energy: -323.071 where: short stacking energy: -153.529 Base-Backbone interact. energy: -0.003 local terms energy: -150.373939 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -45.947 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: 9 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -469.018668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.018668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.350080 (E_RNA) where: Base-Base interactions energy: -332.043 where: short stacking energy: -146.765 Base-Backbone interact. energy: -1.446 local terms energy: -135.860890 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -41.132 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -462.717802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.717802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.880058 (E_RNA) where: Base-Base interactions energy: -314.442 where: short stacking energy: -133.602 Base-Backbone interact. energy: -0.099 local terms energy: -148.338705 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -43.085 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -452.363514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.363514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.566292 (E_RNA) where: Base-Base interactions energy: -333.681 where: short stacking energy: -146.286 Base-Backbone interact. energy: -1.134 local terms energy: -117.751545 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -31.912 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: 5, replica: 4 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -427.121847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.121847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.186759 (E_RNA) where: Base-Base interactions energy: -300.265 where: short stacking energy: -143.077 Base-Backbone interact. energy: -0.523 local terms energy: -126.398586 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -39.753 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -418.555450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.555450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.158887 (E_RNA) where: Base-Base interactions energy: -296.506 where: short stacking energy: -117.518 Base-Backbone interact. energy: -0.388 local terms energy: -124.264253 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -35.321 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -369.751313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.751313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.960497 (E_RNA) where: Base-Base interactions energy: -246.252 where: short stacking energy: -105.625 Base-Backbone interact. energy: -0.761 local terms energy: -122.947682 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -33.913 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: 1 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -371.448404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.448404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.154944 (E_RNA) where: Base-Base interactions energy: -242.056 where: short stacking energy: -108.794 Base-Backbone interact. energy: -0.567 local terms energy: -130.531423 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -29.487 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -347.950119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.950119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.441940 (E_RNA) where: Base-Base interactions energy: -240.220 where: short stacking energy: -115.360 Base-Backbone interact. energy: 0.017 local terms energy: -110.239264 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -29.800 Dist. restrs. and SS energy: 2.492 (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: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -340.449834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.449834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.642624 (E_RNA) where: Base-Base interactions energy: -226.295 where: short stacking energy: -103.761 Base-Backbone interact. energy: -0.669 local terms energy: -113.678731 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -27.325 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -468.661884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.661884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.677272 (E_RNA) where: Base-Base interactions energy: -316.004 where: short stacking energy: -147.700 Base-Backbone interact. energy: -0.015 local terms energy: -152.658332 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -45.022 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -479.842675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.842675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.361861 (E_RNA) where: Base-Base interactions energy: -330.988 where: short stacking energy: -145.807 Base-Backbone interact. energy: -0.213 local terms energy: -149.160162 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -40.374 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: 3, replica: 10 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -458.512855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.512855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.607503 (E_RNA) where: Base-Base interactions energy: -309.678 where: short stacking energy: -136.566 Base-Backbone interact. energy: -0.335 local terms energy: -148.594025 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -42.653 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: 219 Temperature: 1.050000 Total energy: -449.446443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.446443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.950843 (E_RNA) where: Base-Base interactions energy: -310.605 where: short stacking energy: -132.836 Base-Backbone interact. energy: -0.807 local terms energy: -138.538030 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -33.424 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -440.699386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.699386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.282278 (E_RNA) where: Base-Base interactions energy: -297.157 where: short stacking energy: -130.423 Base-Backbone interact. energy: -0.058 local terms energy: -144.067461 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -43.108 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: 2 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -421.888493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.888493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.258079 (E_RNA) where: Base-Base interactions energy: -294.447 where: short stacking energy: -125.732 Base-Backbone interact. energy: -0.386 local terms energy: -127.424780 where: bonds (distance) C4'-P energy: -14.084 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -36.284 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: 7 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -404.991163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.991163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.397802 (E_RNA) where: Base-Base interactions energy: -274.086 where: short stacking energy: -117.228 Base-Backbone interact. energy: -0.147 local terms energy: -131.165534 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -30.560 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -389.538231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.538231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.331531 (E_RNA) where: Base-Base interactions energy: -262.339 where: short stacking energy: -119.741 Base-Backbone interact. energy: -0.583 local terms energy: -127.410408 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -37.379 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -357.944161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.944161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.546113 (E_RNA) where: Base-Base interactions energy: -249.892 where: short stacking energy: -106.665 Base-Backbone interact. energy: -0.147 local terms energy: -109.507700 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -30.280 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -351.284019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.284019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.509557 (E_RNA) where: Base-Base interactions energy: -235.849 where: short stacking energy: -107.783 Base-Backbone interact. energy: -0.376 local terms energy: -115.284434 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -29.511 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: 9 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -462.694852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.694852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.823784 (E_RNA) where: Base-Base interactions energy: -318.625 where: short stacking energy: -137.243 Base-Backbone interact. energy: -0.560 local terms energy: -143.639384 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -37.690 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: 5 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -457.646244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.646244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.740202 (E_RNA) where: Base-Base interactions energy: -310.445 where: short stacking energy: -147.019 Base-Backbone interact. energy: 0.202 local terms energy: -147.497637 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -41.891 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -441.640510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.640510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.895380 (E_RNA) where: Base-Base interactions energy: -319.163 where: short stacking energy: -139.771 Base-Backbone interact. energy: -0.977 local terms energy: -121.754957 where: bonds (distance) C4'-P energy: -31.933 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -20.489 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -33.103 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -446.262546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.262546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.735221 (E_RNA) where: Base-Base interactions energy: -303.772 where: short stacking energy: -142.264 Base-Backbone interact. energy: -0.453 local terms energy: -142.510414 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -46.885 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: 5, replica: 4 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -444.869160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.869160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.972370 (E_RNA) where: Base-Base interactions energy: -314.505 where: short stacking energy: -134.702 Base-Backbone interact. energy: -0.295 local terms energy: -130.172319 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -9.445 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -43.359 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -448.923789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.923789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.182031 (E_RNA) where: Base-Base interactions energy: -301.647 where: short stacking energy: -141.906 Base-Backbone interact. energy: -0.086 local terms energy: -147.448541 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -46.300 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: 220 Temperature: 1.200000 Total energy: -421.744424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.744424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.645808 (E_RNA) where: Base-Base interactions energy: -289.856 where: short stacking energy: -132.412 Base-Backbone interact. energy: -0.058 local terms energy: -133.731293 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -43.429 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: 8, replica: 7 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -362.962335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.962335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.688940 (E_RNA) where: Base-Base interactions energy: -243.918 where: short stacking energy: -109.417 Base-Backbone interact. energy: -0.531 local terms energy: -120.239814 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -23.721 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -30.677 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -350.273759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.273759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.631871 (E_RNA) where: Base-Base interactions energy: -239.076 where: short stacking energy: -100.309 Base-Backbone interact. energy: -0.090 local terms energy: -111.465476 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -27.416 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: 10, replica: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -376.077319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.077319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.044171 (E_RNA) where: Base-Base interactions energy: -245.362 where: short stacking energy: -110.966 Base-Backbone interact. energy: 0.881 local terms energy: -133.562768 where: bonds (distance) C4'-P energy: -31.378 bonds (distance) P-C4' energy: -13.783 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -39.045 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -479.465086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.465086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.564269 (E_RNA) where: Base-Base interactions energy: -318.957 where: short stacking energy: -147.671 Base-Backbone interact. energy: -0.190 local terms energy: -160.416913 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -33.550 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -42.745 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: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -473.112564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.112564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.232706 (E_RNA) where: Base-Base interactions energy: -324.108 where: short stacking energy: -138.573 Base-Backbone interact. energy: -0.387 local terms energy: -148.737889 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -40.249 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: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -449.799709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.799709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.102097 (E_RNA) where: Base-Base interactions energy: -303.825 where: short stacking energy: -136.133 Base-Backbone interact. energy: -1.065 local terms energy: -145.212680 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -43.247 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -450.925283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.925283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.663891 (E_RNA) where: Base-Base interactions energy: -313.876 where: short stacking energy: -139.566 Base-Backbone interact. energy: -0.293 local terms energy: -137.494233 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -43.011 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -451.992352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.992352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.097256 (E_RNA) where: Base-Base interactions energy: -300.528 where: short stacking energy: -131.866 Base-Backbone interact. energy: -0.149 local terms energy: -151.420758 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -44.153 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -437.633123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.633123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.178175 (E_RNA) where: Base-Base interactions energy: -301.390 where: short stacking energy: -141.189 Base-Backbone interact. energy: -0.008 local terms energy: -136.780658 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -42.540 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -408.833787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.833787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.922662 (E_RNA) where: Base-Base interactions energy: -279.747 where: short stacking energy: -120.549 Base-Backbone interact. energy: -0.083 local terms energy: -129.092188 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -38.314 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -356.407227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.407227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.005639 (E_RNA) where: Base-Base interactions energy: -252.825 where: short stacking energy: -111.829 Base-Backbone interact. energy: 1.911 local terms energy: -106.092224 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -15.556 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -31.470 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: 9, replica: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -350.439521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.439521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.605020 (E_RNA) where: Base-Base interactions energy: -233.259 where: short stacking energy: -102.346 Base-Backbone interact. energy: -0.589 local terms energy: -116.757496 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -30.186 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -336.915907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.915907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.424206 (E_RNA) where: Base-Base interactions energy: -228.661 where: short stacking energy: -100.462 Base-Backbone interact. energy: -0.543 local terms energy: -113.219982 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -29.432 Dist. restrs. and SS energy: 5.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -476.595647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.595647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.595647 (E_RNA) where: Base-Base interactions energy: -327.622 where: short stacking energy: -138.368 Base-Backbone interact. energy: -0.003 local terms energy: -148.970298 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -40.737 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -470.215634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.215634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.377586 (E_RNA) where: Base-Base interactions energy: -312.165 where: short stacking energy: -153.632 Base-Backbone interact. energy: -0.053 local terms energy: -158.159608 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -44.618 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -450.558208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.558208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.762934 (E_RNA) where: Base-Base interactions energy: -318.868 where: short stacking energy: -135.708 Base-Backbone interact. energy: -0.795 local terms energy: -131.099484 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -13.474 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -38.034 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: 4, replica: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -447.951535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.951535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.480902 (E_RNA) where: Base-Base interactions energy: -321.118 where: short stacking energy: -147.549 Base-Backbone interact. energy: -0.089 local terms energy: -128.273819 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -45.526 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -420.594842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.594842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.906843 (E_RNA) where: Base-Base interactions energy: -277.333 where: short stacking energy: -126.961 Base-Backbone interact. energy: -0.552 local terms energy: -143.022165 where: bonds (distance) C4'-P energy: -29.768 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -36.385 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: 222 Temperature: 1.150000 Total energy: -421.067498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.067498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.696803 (E_RNA) where: Base-Base interactions energy: -297.869 where: short stacking energy: -127.981 Base-Backbone interact. energy: -0.792 local terms energy: -123.036088 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -37.950 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: 7, replica: 2 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -381.857752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.857752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.011930 (E_RNA) where: Base-Base interactions energy: -250.735 where: short stacking energy: -122.847 Base-Backbone interact. energy: -0.008 local terms energy: -131.268718 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -37.615 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: 8 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -387.933773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.933773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.119704 (E_RNA) where: Base-Base interactions energy: -271.948 where: short stacking energy: -119.618 Base-Backbone interact. energy: -0.173 local terms energy: -117.998298 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -39.085 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -371.251631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.251631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.072969 (E_RNA) where: Base-Base interactions energy: -251.421 where: short stacking energy: -110.025 Base-Backbone interact. energy: -0.362 local terms energy: -121.289963 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -33.420 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -353.041579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.041579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.324266 (E_RNA) where: Base-Base interactions energy: -230.597 where: short stacking energy: -110.696 Base-Backbone interact. energy: -0.516 local terms energy: -122.210854 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -28.550 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: 1, replica: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -473.863112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.863112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.334867 (E_RNA) where: Base-Base interactions energy: -337.243 where: short stacking energy: -143.384 Base-Backbone interact. energy: -0.179 local terms energy: -136.912545 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -38.502 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: 2, replica: 9 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -469.644796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.644796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.879303 (E_RNA) where: Base-Base interactions energy: -315.094 where: short stacking energy: -148.758 Base-Backbone interact. energy: -0.305 local terms energy: -154.480881 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -44.644 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -461.295025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.295025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.540748 (E_RNA) where: Base-Base interactions energy: -308.927 where: short stacking energy: -147.867 Base-Backbone interact. energy: -0.457 local terms energy: -152.156371 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -45.897 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -440.878130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.878130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.525219 (E_RNA) where: Base-Base interactions energy: -304.551 where: short stacking energy: -132.130 Base-Backbone interact. energy: -0.209 local terms energy: -137.765361 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -43.069 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: 5, replica: 6 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -432.385863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.385863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.760762 (E_RNA) where: Base-Base interactions energy: -291.393 where: short stacking energy: -122.952 Base-Backbone interact. energy: -0.670 local terms energy: -140.697870 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -38.647 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: 2 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -422.161067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.161067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.439265 (E_RNA) where: Base-Base interactions energy: -292.467 where: short stacking energy: -136.273 Base-Backbone interact. energy: -0.193 local terms energy: -129.779336 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -42.206 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: 7, replica: 3 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -402.375996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.375996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.963652 (E_RNA) where: Base-Base interactions energy: -275.552 where: short stacking energy: -124.839 Base-Backbone interact. energy: -1.220 local terms energy: -126.191563 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -34.871 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -374.118528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.118528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.588038 (E_RNA) where: Base-Base interactions energy: -261.051 where: short stacking energy: -118.652 Base-Backbone interact. energy: -0.106 local terms energy: -113.430683 where: bonds (distance) C4'-P energy: -14.696 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -30.786 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: 223 Temperature: 1.300000 Total energy: -372.812930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.812930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.275556 (E_RNA) where: Base-Base interactions energy: -258.566 where: short stacking energy: -120.209 Base-Backbone interact. energy: -1.647 local terms energy: -113.062366 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -32.206 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -358.055046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.055046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.236380 (E_RNA) where: Base-Base interactions energy: -239.480 where: short stacking energy: -110.129 Base-Backbone interact. energy: -0.274 local terms energy: -118.482074 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -16.926 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -28.247 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -468.314275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.314275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.361551 (E_RNA) where: Base-Base interactions energy: -316.814 where: short stacking energy: -144.078 Base-Backbone interact. energy: -0.660 local terms energy: -150.886935 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -43.560 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -468.769974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.769974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.918908 (E_RNA) where: Base-Base interactions energy: -324.971 where: short stacking energy: -130.827 Base-Backbone interact. energy: -0.395 local terms energy: -144.552768 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -38.061 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: 3, replica: 10 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -452.044304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.044304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.842039 (E_RNA) where: Base-Base interactions energy: -306.042 where: short stacking energy: -146.929 Base-Backbone interact. energy: -0.006 local terms energy: -146.794084 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -42.391 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -441.495373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.495373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.612505 (E_RNA) where: Base-Base interactions energy: -301.977 where: short stacking energy: -141.757 Base-Backbone interact. energy: -0.452 local terms energy: -139.183298 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -44.035 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -441.693987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.693987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.848542 (E_RNA) where: Base-Base interactions energy: -308.563 where: short stacking energy: -138.167 Base-Backbone interact. energy: -0.281 local terms energy: -133.004368 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -41.905 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -424.117003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.117003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.374739 (E_RNA) where: Base-Base interactions energy: -283.283 where: short stacking energy: -126.259 Base-Backbone interact. energy: 0.479 local terms energy: -141.570830 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -43.247 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: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -382.649231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.649231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.543936 (E_RNA) where: Base-Base interactions energy: -252.559 where: short stacking energy: -124.270 Base-Backbone interact. energy: -0.072 local terms energy: -130.912875 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -34.547 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: 8, replica: 3 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -377.116873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.116873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.337520 (E_RNA) where: Base-Base interactions energy: -254.664 where: short stacking energy: -116.338 Base-Backbone interact. energy: -0.083 local terms energy: -122.590948 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -32.936 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -358.032641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.032641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.835356 (E_RNA) where: Base-Base interactions energy: -226.152 where: short stacking energy: -100.965 Base-Backbone interact. energy: -0.144 local terms energy: -132.540017 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -38.150 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -348.496557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.496557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.858627 (E_RNA) where: Base-Base interactions energy: -230.261 where: short stacking energy: -106.213 Base-Backbone interact. energy: -0.629 local terms energy: -117.968179 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -15.870 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -27.877 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: 1, replica: 9 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -476.029103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.029103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.154253 (E_RNA) where: Base-Base interactions energy: -322.187 where: short stacking energy: -153.945 Base-Backbone interact. energy: 0.001 local terms energy: -153.967358 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -47.940 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: 10 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -476.626327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.626327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.836086 (E_RNA) where: Base-Base interactions energy: -330.283 where: short stacking energy: -148.441 Base-Backbone interact. energy: -0.367 local terms energy: -146.186109 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -41.951 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: 5 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -459.662463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.662463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.750755 (E_RNA) where: Base-Base interactions energy: -319.660 where: short stacking energy: -133.263 Base-Backbone interact. energy: -0.353 local terms energy: -139.737610 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -38.323 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -440.104601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.104601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.116183 (E_RNA) where: Base-Base interactions energy: -301.907 where: short stacking energy: -141.816 Base-Backbone interact. energy: -0.251 local terms energy: -137.958103 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -45.385 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -430.085604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.085604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.190566 (E_RNA) where: Base-Base interactions energy: -292.856 where: short stacking energy: -131.238 Base-Backbone interact. energy: -0.106 local terms energy: -137.228401 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -42.157 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -406.957277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.957277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.718429 (E_RNA) where: Base-Base interactions energy: -284.245 where: short stacking energy: -123.806 Base-Backbone interact. energy: 0.185 local terms energy: -123.658238 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -36.531 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -379.701857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.701857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.506381 (E_RNA) where: Base-Base interactions energy: -251.268 where: short stacking energy: -118.165 Base-Backbone interact. energy: -0.169 local terms energy: -130.068489 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -34.394 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -377.506212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.506212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.652959 (E_RNA) where: Base-Base interactions energy: -248.287 where: short stacking energy: -122.677 Base-Backbone interact. energy: -0.884 local terms energy: -128.481882 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -31.962 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: 3 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -360.357108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.357108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.891318 (E_RNA) where: Base-Base interactions energy: -239.567 where: short stacking energy: -113.795 Base-Backbone interact. energy: -0.247 local terms energy: -123.077613 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -35.244 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -319.784863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.784863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.422410 (E_RNA) where: Base-Base interactions energy: -200.218 where: short stacking energy: -91.111 Base-Backbone interact. energy: -0.724 local terms energy: -119.480366 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -29.706 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: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -473.030605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.030605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.553198 (E_RNA) where: Base-Base interactions energy: -319.385 where: short stacking energy: -152.691 Base-Backbone interact. energy: -1.279 local terms energy: -152.889174 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -43.853 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: 10 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -472.448741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.448741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.522598 (E_RNA) where: Base-Base interactions energy: -327.627 where: short stacking energy: -142.306 Base-Backbone interact. energy: -0.103 local terms energy: -144.792151 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -39.669 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -456.067102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.067102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.256461 (E_RNA) where: Base-Base interactions energy: -308.520 where: short stacking energy: -151.517 Base-Backbone interact. energy: -0.287 local terms energy: -147.449571 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -47.237 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -455.006768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.006768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.454113 (E_RNA) where: Base-Base interactions energy: -319.772 where: short stacking energy: -133.374 Base-Backbone interact. energy: -0.247 local terms energy: -135.434869 where: bonds (distance) C4'-P energy: -16.225 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -38.534 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: 5, replica: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -445.358077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.358077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.840994 (E_RNA) where: Base-Base interactions energy: -307.994 where: short stacking energy: -126.468 Base-Backbone interact. energy: -0.877 local terms energy: -136.969789 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -37.034 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: 6, replica: 6 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -427.537171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.537171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.756832 (E_RNA) where: Base-Base interactions energy: -290.147 where: short stacking energy: -134.209 Base-Backbone interact. energy: -0.166 local terms energy: -137.444510 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -37.159 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -363.885764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.885764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.169736 (E_RNA) where: Base-Base interactions energy: -244.491 where: short stacking energy: -115.701 Base-Backbone interact. energy: -0.818 local terms energy: -118.860006 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -32.580 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -374.926458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.926458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.288686 (E_RNA) where: Base-Base interactions energy: -259.910 where: short stacking energy: -121.782 Base-Backbone interact. energy: 3.221 local terms energy: -118.599810 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -30.462 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: 9, replica: 3 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -362.751824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.751824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.143236 (E_RNA) where: Base-Base interactions energy: -253.249 where: short stacking energy: -114.019 Base-Backbone interact. energy: -0.216 local terms energy: -109.678058 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -16.932 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -33.977 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: 8 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -359.112310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.112310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.559845 (E_RNA) where: Base-Base interactions energy: -243.197 where: short stacking energy: -116.716 Base-Backbone interact. energy: -0.199 local terms energy: -116.163268 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -32.407 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: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -461.506980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.506980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.760840 (E_RNA) where: Base-Base interactions energy: -307.651 where: short stacking energy: -147.420 Base-Backbone interact. energy: 0.303 local terms energy: -154.413011 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -42.637 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: 10 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -489.263132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.263132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.474042 (E_RNA) where: Base-Base interactions energy: -335.576 where: short stacking energy: -147.036 Base-Backbone interact. energy: -0.101 local terms energy: -153.797323 where: bonds (distance) C4'-P energy: -29.834 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -43.725 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -463.826668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.826668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.461160 (E_RNA) where: Base-Base interactions energy: -314.992 where: short stacking energy: -151.997 Base-Backbone interact. energy: -0.026 local terms energy: -150.442469 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -45.839 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: 4, replica: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -456.001003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.001003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.074074 (E_RNA) where: Base-Base interactions energy: -319.277 where: short stacking energy: -128.288 Base-Backbone interact. energy: -1.236 local terms energy: -135.561319 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -37.914 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -416.129852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.129852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.477248 (E_RNA) where: Base-Base interactions energy: -283.101 where: short stacking energy: -119.278 Base-Backbone interact. energy: 1.237 local terms energy: -134.613273 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -34.771 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: 6 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -424.703056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.703056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.617100 (E_RNA) where: Base-Base interactions energy: -282.881 where: short stacking energy: -137.177 Base-Backbone interact. energy: -0.329 local terms energy: -143.406564 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -40.823 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -381.460942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.460942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.203272 (E_RNA) where: Base-Base interactions energy: -254.361 where: short stacking energy: -113.619 Base-Backbone interact. energy: -0.578 local terms energy: -128.264929 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -32.976 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: 8, replica: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -402.555221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.555221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.140359 (E_RNA) where: Base-Base interactions energy: -273.218 where: short stacking energy: -130.149 Base-Backbone interact. energy: 0.681 local terms energy: -132.603074 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -36.243 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: 9, replica: 1 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -354.463322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.463322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.690514 (E_RNA) where: Base-Base interactions energy: -239.087 where: short stacking energy: -106.842 Base-Backbone interact. energy: -0.014 local terms energy: -115.589747 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -20.067 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -31.727 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -373.160113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.160113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.546832 (E_RNA) where: Base-Base interactions energy: -250.355 where: short stacking energy: -110.230 Base-Backbone interact. energy: -0.112 local terms energy: -123.079556 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -29.482 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -473.413999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.413999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.477515 (E_RNA) where: Base-Base interactions energy: -331.796 where: short stacking energy: -147.618 Base-Backbone interact. energy: 0.129 local terms energy: -141.810605 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -43.914 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -459.402480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.402480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.440607 (E_RNA) where: Base-Base interactions energy: -314.147 where: short stacking energy: -151.879 Base-Backbone interact. energy: -0.005 local terms energy: -145.288561 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -47.322 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -456.394441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.394441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.866121 (E_RNA) where: Base-Base interactions energy: -308.910 where: short stacking energy: -137.937 Base-Backbone interact. energy: -0.024 local terms energy: -147.932928 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -43.073 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: 4, replica: 4 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -443.467120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.467120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.578427 (E_RNA) where: Base-Base interactions energy: -307.801 where: short stacking energy: -129.587 Base-Backbone interact. energy: 1.374 local terms energy: -137.151536 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -37.311 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -448.809654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.809654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.843051 (E_RNA) where: Base-Base interactions energy: -300.644 where: short stacking energy: -145.451 Base-Backbone interact. energy: -0.226 local terms energy: -149.972996 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -45.172 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -430.741356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.741356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.784885 (E_RNA) where: Base-Base interactions energy: -306.454 where: short stacking energy: -148.870 Base-Backbone interact. energy: 0.940 local terms energy: -125.270698 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -16.212 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -44.549 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -405.194491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.194491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.402598 (E_RNA) where: Base-Base interactions energy: -287.421 where: short stacking energy: -123.667 Base-Backbone interact. energy: -0.315 local terms energy: -117.666539 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -37.760 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -371.352773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.352773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.898526 (E_RNA) where: Base-Base interactions energy: -247.877 where: short stacking energy: -111.965 Base-Backbone interact. energy: -0.805 local terms energy: -123.216437 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -25.731 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: 9, replica: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -357.659106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.659106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.309508 (E_RNA) where: Base-Base interactions energy: -243.657 where: short stacking energy: -105.686 Base-Backbone interact. energy: -1.033 local terms energy: -113.619651 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -16.794 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -34.510 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -351.309460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.309460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.051913 (E_RNA) where: Base-Base interactions energy: -235.371 where: short stacking energy: -116.748 Base-Backbone interact. energy: -0.638 local terms energy: -118.043665 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -34.952 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -476.317858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.317858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.409257 (E_RNA) where: Base-Base interactions energy: -341.895 where: short stacking energy: -153.121 Base-Backbone interact. energy: -0.206 local terms energy: -134.308867 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -42.817 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: 9 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -459.162826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.162826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.244563 (E_RNA) where: Base-Base interactions energy: -320.700 where: short stacking energy: -139.857 Base-Backbone interact. energy: -0.505 local terms energy: -138.039503 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -40.280 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: 2 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -453.353773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.353773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.507749 (E_RNA) where: Base-Base interactions energy: -312.289 where: short stacking energy: -149.118 Base-Backbone interact. energy: -0.330 local terms energy: -140.888405 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -44.319 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -458.567941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.567941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.391574 (E_RNA) where: Base-Base interactions energy: -319.019 where: short stacking energy: -134.300 Base-Backbone interact. energy: -0.202 local terms energy: -140.170721 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -37.027 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -441.128807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.128807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.014320 (E_RNA) where: Base-Base interactions energy: -301.348 where: short stacking energy: -143.277 Base-Backbone interact. energy: -0.603 local terms energy: -141.062689 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -44.099 Dist. restrs. and SS energy: 1.886 (S_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: 229 Temperature: 1.150000 Total energy: -448.173162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.173162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.374182 (E_RNA) where: Base-Base interactions energy: -302.266 where: short stacking energy: -132.565 Base-Backbone interact. energy: -0.280 local terms energy: -145.828348 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -40.282 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: 3 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -394.251631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.251631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.648495 (E_RNA) where: Base-Base interactions energy: -261.815 where: short stacking energy: -123.801 Base-Backbone interact. energy: -0.149 local terms energy: -132.684209 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -36.043 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: 8, replica: 1 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -373.280941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.280941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.507367 (E_RNA) where: Base-Base interactions energy: -245.500 where: short stacking energy: -125.479 Base-Backbone interact. energy: -0.372 local terms energy: -127.634817 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -35.894 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: 7 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -358.034870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.034870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.604209 (E_RNA) where: Base-Base interactions energy: -232.356 where: short stacking energy: -115.287 Base-Backbone interact. energy: -0.001 local terms energy: -126.246999 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -31.306 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: 10, replica: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -347.056971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.056971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.475779 (E_RNA) where: Base-Base interactions energy: -229.626 where: short stacking energy: -104.887 Base-Backbone interact. energy: -0.124 local terms energy: -117.726198 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -33.787 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -476.161372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.161372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.205078 (E_RNA) where: Base-Base interactions energy: -329.490 where: short stacking energy: -145.412 Base-Backbone interact. energy: -0.877 local terms energy: -145.837722 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -43.802 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: 230 Temperature: 0.950000 Total energy: -470.134446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.134446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.458190 (E_RNA) where: Base-Base interactions energy: -327.494 where: short stacking energy: -142.734 Base-Backbone interact. energy: -0.678 local terms energy: -142.286136 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -39.847 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -440.562958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.562958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.802617 (E_RNA) where: Base-Base interactions energy: -312.465 where: short stacking energy: -126.000 Base-Backbone interact. energy: 3.555 local terms energy: -131.893126 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -34.498 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: 4, replica: 2 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -434.510048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.510048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.679257 (E_RNA) where: Base-Base interactions energy: -296.044 where: short stacking energy: -135.547 Base-Backbone interact. energy: -0.871 local terms energy: -137.764349 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -41.866 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: 5 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -435.370901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.370901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.751969 (E_RNA) where: Base-Base interactions energy: -293.859 where: short stacking energy: -143.198 Base-Backbone interact. energy: -0.387 local terms energy: -141.505698 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -42.209 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: 6 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -436.983178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.983178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.994006 (E_RNA) where: Base-Base interactions energy: -304.838 where: short stacking energy: -137.684 Base-Backbone interact. energy: -0.995 local terms energy: -132.160557 where: bonds (distance) C4'-P energy: -9.992 bonds (distance) P-C4' energy: -31.563 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -39.438 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: 7, replica: 3 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -368.520495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.520495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.652469 (E_RNA) where: Base-Base interactions energy: -242.129 where: short stacking energy: -109.098 Base-Backbone interact. energy: -1.038 local terms energy: -125.485920 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -33.162 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -385.337750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.337750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.426676 (E_RNA) where: Base-Base interactions energy: -271.911 where: short stacking energy: -116.938 Base-Backbone interact. energy: -0.508 local terms energy: -113.007387 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -32.020 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -351.828027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.828027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.411613 (E_RNA) where: Base-Base interactions energy: -229.263 where: short stacking energy: -98.543 Base-Backbone interact. energy: -0.454 local terms energy: -122.694872 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -26.953 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -362.605363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.605363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.786137 (E_RNA) where: Base-Base interactions energy: -234.772 where: short stacking energy: -105.818 Base-Backbone interact. energy: -0.426 local terms energy: -127.588721 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -33.052 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: 231 Temperature: 0.900000 Total energy: -474.430703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.430703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.551278 (E_RNA) where: Base-Base interactions energy: -331.831 where: short stacking energy: -143.885 Base-Backbone interact. energy: -0.455 local terms energy: -142.265369 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -40.628 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: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -467.883099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.883099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.046995 (E_RNA) where: Base-Base interactions energy: -331.802 where: short stacking energy: -150.410 Base-Backbone interact. energy: -0.146 local terms energy: -136.098942 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -38.068 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -460.525826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.525826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.804835 (E_RNA) where: Base-Base interactions energy: -306.990 where: short stacking energy: -142.275 Base-Backbone interact. energy: -0.003 local terms energy: -153.811792 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -43.707 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: 4, replica: 5 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -445.269961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.269961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.422145 (E_RNA) where: Base-Base interactions energy: -301.466 where: short stacking energy: -141.958 Base-Backbone interact. energy: -0.577 local terms energy: -143.379536 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -44.946 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -397.358313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.358313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.562495 (E_RNA) where: Base-Base interactions energy: -264.888 where: short stacking energy: -132.118 Base-Backbone interact. energy: -0.538 local terms energy: -132.136431 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -39.685 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: 231 Temperature: 1.150000 Total energy: -410.693080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.693080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.114845 (E_RNA) where: Base-Base interactions energy: -281.040 where: short stacking energy: -131.196 Base-Backbone interact. energy: -0.017 local terms energy: -131.058677 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -38.132 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -392.763633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.763633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.964657 (E_RNA) where: Base-Base interactions energy: -271.828 where: short stacking energy: -123.235 Base-Backbone interact. energy: -0.095 local terms energy: -121.041489 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -21.821 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -34.281 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: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -357.544482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.544482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.623033 (E_RNA) where: Base-Base interactions energy: -237.252 where: short stacking energy: -96.643 Base-Backbone interact. energy: -0.350 local terms energy: -120.020576 where: bonds (distance) C4'-P energy: -29.180 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -25.532 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -375.098351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.098351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.191121 (E_RNA) where: Base-Base interactions energy: -250.803 where: short stacking energy: -124.615 Base-Backbone interact. energy: -0.225 local terms energy: -124.163683 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -36.239 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -346.081795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.081795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.876566 (E_RNA) where: Base-Base interactions energy: -242.893 where: short stacking energy: -109.498 Base-Backbone interact. energy: -0.102 local terms energy: -105.881081 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -29.475 Dist. restrs. and SS energy: 2.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -477.238623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.238623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.738965 (E_RNA) where: Base-Base interactions energy: -338.840 where: short stacking energy: -148.369 Base-Backbone interact. energy: -0.892 local terms energy: -138.007768 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -39.807 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -470.532520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.532520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.923409 (E_RNA) where: Base-Base interactions energy: -323.256 where: short stacking energy: -142.777 Base-Backbone interact. energy: -0.749 local terms energy: -146.918352 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -43.313 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: 3, replica: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -461.193104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.193104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.253050 (E_RNA) where: Base-Base interactions energy: -309.350 where: short stacking energy: -148.088 Base-Backbone interact. energy: -0.414 local terms energy: -151.489224 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -44.623 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: 9 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -446.579874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.579874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.596481 (E_RNA) where: Base-Base interactions energy: -302.183 where: short stacking energy: -141.608 Base-Backbone interact. energy: 0.751 local terms energy: -145.164521 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -45.704 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -419.778171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.778171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.144048 (E_RNA) where: Base-Base interactions energy: -284.447 where: short stacking energy: -128.539 Base-Backbone interact. energy: -0.100 local terms energy: -135.596135 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -38.704 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -433.949712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.949712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.339998 (E_RNA) where: Base-Base interactions energy: -307.454 where: short stacking energy: -132.359 Base-Backbone interact. energy: -0.455 local terms energy: -126.430953 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -39.437 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -410.851262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.851262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.145310 (E_RNA) where: Base-Base interactions energy: -286.185 where: short stacking energy: -125.265 Base-Backbone interact. energy: 0.618 local terms energy: -125.578672 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -36.728 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -389.403529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.403529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.669456 (E_RNA) where: Base-Base interactions energy: -257.830 where: short stacking energy: -108.757 Base-Backbone interact. energy: 0.626 local terms energy: -133.465333 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -32.683 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: 9, replica: 7 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -372.464689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.464689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.665096 (E_RNA) where: Base-Base interactions energy: -241.379 where: short stacking energy: -108.962 Base-Backbone interact. energy: 0.082 local terms energy: -131.367572 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -35.963 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -337.836611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.836611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.296583 (E_RNA) where: Base-Base interactions energy: -222.346 where: short stacking energy: -103.241 Base-Backbone interact. energy: -0.669 local terms energy: -115.281344 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -31.196 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -476.017196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.017196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.063370 (E_RNA) where: Base-Base interactions energy: -326.101 where: short stacking energy: -140.112 Base-Backbone interact. energy: -0.576 local terms energy: -149.385615 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -41.357 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -457.274486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.274486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.544747 (E_RNA) where: Base-Base interactions energy: -308.584 where: short stacking energy: -139.138 Base-Backbone interact. energy: -0.322 local terms energy: -148.638301 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -40.831 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -431.294495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.294495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.330221 (E_RNA) where: Base-Base interactions energy: -287.448 where: short stacking energy: -127.378 Base-Backbone interact. energy: -0.115 local terms energy: -143.767208 where: bonds (distance) C4'-P energy: -30.918 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -37.719 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -445.433725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.433725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.337725 (E_RNA) where: Base-Base interactions energy: -300.786 where: short stacking energy: -133.948 Base-Backbone interact. energy: -0.005 local terms energy: -146.546468 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -44.948 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: 5, replica: 9 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -438.852440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.852440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.992934 (E_RNA) where: Base-Base interactions energy: -298.873 where: short stacking energy: -136.712 Base-Backbone interact. energy: -0.183 local terms energy: -141.937085 where: bonds (distance) C4'-P energy: -29.975 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -44.957 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: 6, replica: 2 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -427.650864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.650864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.826372 (E_RNA) where: Base-Base interactions energy: -290.268 where: short stacking energy: -127.350 Base-Backbone interact. energy: -0.243 local terms energy: -137.315525 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -40.395 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: 3 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -401.630344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.630344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.397312 (E_RNA) where: Base-Base interactions energy: -271.342 where: short stacking energy: -129.730 Base-Backbone interact. energy: -0.045 local terms energy: -131.009483 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -38.365 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -358.134613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.134613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.566160 (E_RNA) where: Base-Base interactions energy: -236.243 where: short stacking energy: -106.607 Base-Backbone interact. energy: -0.139 local terms energy: -122.184009 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -33.360 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -371.608200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.608200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.766454 (E_RNA) where: Base-Base interactions energy: -260.293 where: short stacking energy: -119.048 Base-Backbone interact. energy: -0.681 local terms energy: -110.792969 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -28.074 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: 10, replica: 8 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -366.551133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.551133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.888522 (E_RNA) where: Base-Base interactions energy: -256.512 where: short stacking energy: -111.943 Base-Backbone interact. energy: -0.447 local terms energy: -111.929879 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: -28.549 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: 1, replica: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -477.536629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.536629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.552008 (E_RNA) where: Base-Base interactions energy: -334.295 where: short stacking energy: -143.787 Base-Backbone interact. energy: -0.065 local terms energy: -143.192140 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -40.133 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -459.067210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.067210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.789606 (E_RNA) where: Base-Base interactions energy: -315.296 where: short stacking energy: -143.522 Base-Backbone interact. energy: -0.174 local terms energy: -144.319221 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -43.301 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: 3, replica: 6 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -453.120678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.120678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.390237 (E_RNA) where: Base-Base interactions energy: -309.329 where: short stacking energy: -140.010 Base-Backbone interact. energy: -0.475 local terms energy: -143.585883 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -40.916 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -445.278496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.278496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.390175 (E_RNA) where: Base-Base interactions energy: -299.899 where: short stacking energy: -143.462 Base-Backbone interact. energy: -0.152 local terms energy: -145.339380 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -41.726 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -424.384890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.384890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.713336 (E_RNA) where: Base-Base interactions energy: -290.318 where: short stacking energy: -140.793 Base-Backbone interact. energy: -0.338 local terms energy: -134.058238 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -39.231 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: 234 Temperature: 1.150000 Total energy: -417.558889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.558889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.691091 (E_RNA) where: Base-Base interactions energy: -287.105 where: short stacking energy: -128.315 Base-Backbone interact. energy: -1.155 local terms energy: -129.430864 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -38.156 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: 234 Temperature: 1.200000 Total energy: -412.763317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.763317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.270967 (E_RNA) where: Base-Base interactions energy: -266.922 where: short stacking energy: -129.182 Base-Backbone interact. energy: -0.001 local terms energy: -146.348036 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -40.067 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -369.519593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.519593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.795383 (E_RNA) where: Base-Base interactions energy: -245.208 where: short stacking energy: -120.030 Base-Backbone interact. energy: 0.030 local terms energy: -124.616952 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -33.660 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -352.802433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.802433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.510355 (E_RNA) where: Base-Base interactions energy: -242.609 where: short stacking energy: -112.234 Base-Backbone interact. energy: -0.492 local terms energy: -110.409033 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -27.144 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: 10, replica: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -374.976901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.976901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.235201 (E_RNA) where: Base-Base interactions energy: -253.511 where: short stacking energy: -113.832 Base-Backbone interact. energy: -0.259 local terms energy: -121.465136 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -31.121 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -476.521980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.521980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.670799 (E_RNA) where: Base-Base interactions energy: -338.550 where: short stacking energy: -139.700 Base-Backbone interact. energy: -0.192 local terms energy: -137.928549 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -39.471 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: 235 Temperature: 0.950000 Total energy: -459.290406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.290406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.025457 (E_RNA) where: Base-Base interactions energy: -316.067 where: short stacking energy: -135.481 Base-Backbone interact. energy: -0.044 local terms energy: -143.914438 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -44.038 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: 3, replica: 10 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -455.072520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.072520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.418560 (E_RNA) where: Base-Base interactions energy: -307.796 where: short stacking energy: -143.340 Base-Backbone interact. energy: -0.000 local terms energy: -147.621870 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -45.316 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: 4, replica: 5 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -447.446543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.446543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.725577 (E_RNA) where: Base-Base interactions energy: -304.095 where: short stacking energy: -146.746 Base-Backbone interact. energy: -0.005 local terms energy: -143.625610 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -43.080 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -421.018247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.018247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.478864 (E_RNA) where: Base-Base interactions energy: -289.179 where: short stacking energy: -136.134 Base-Backbone interact. energy: -0.495 local terms energy: -133.804861 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -38.679 Dist. restrs. and SS energy: 2.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -409.445288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.445288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.664447 (E_RNA) where: Base-Base interactions energy: -284.977 where: short stacking energy: -120.188 Base-Backbone interact. energy: -0.777 local terms energy: -123.910672 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -38.922 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: 235 Temperature: 1.200000 Total energy: -381.891887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.891887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.457605 (E_RNA) where: Base-Base interactions energy: -250.368 where: short stacking energy: -115.981 Base-Backbone interact. energy: -0.049 local terms energy: -132.040698 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -35.884 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: 8, replica: 7 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -361.627555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.627555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.680117 (E_RNA) where: Base-Base interactions energy: -241.729 where: short stacking energy: -104.510 Base-Backbone interact. energy: -0.175 local terms energy: -120.775545 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -27.225 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: 9, replica: 8 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -345.313530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.313530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.255717 (E_RNA) where: Base-Base interactions energy: -228.789 where: short stacking energy: -105.564 Base-Backbone interact. energy: -0.542 local terms energy: -116.923849 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -28.463 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: 235 Temperature: 1.350000 Total energy: -327.575541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.575541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.170239 (E_RNA) where: Base-Base interactions energy: -224.212 where: short stacking energy: -91.223 Base-Backbone interact. energy: -0.849 local terms energy: -104.109189 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -30.592 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -482.655983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.655983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.663129 (E_RNA) where: Base-Base interactions energy: -345.754 where: short stacking energy: -136.842 Base-Backbone interact. energy: -0.838 local terms energy: -136.071354 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -38.226 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -461.402905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.402905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.251881 (E_RNA) where: Base-Base interactions energy: -313.884 where: short stacking energy: -159.195 Base-Backbone interact. energy: -0.004 local terms energy: -149.364517 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -46.727 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: 3, replica: 5 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -476.299310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.299310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.520976 (E_RNA) where: Base-Base interactions energy: -319.119 where: short stacking energy: -143.928 Base-Backbone interact. energy: -1.369 local terms energy: -156.033329 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -41.557 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: 10 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -433.994181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.994181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.417316 (E_RNA) where: Base-Base interactions energy: -302.725 where: short stacking energy: -144.079 Base-Backbone interact. energy: -0.507 local terms energy: -131.185222 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -37.630 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: 9 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -402.010935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.010935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.145925 (E_RNA) where: Base-Base interactions energy: -260.911 where: short stacking energy: -126.170 Base-Backbone interact. energy: -0.652 local terms energy: -140.583194 where: bonds (distance) C4'-P energy: -30.104 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -32.821 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -423.750780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.750780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.821684 (E_RNA) where: Base-Base interactions energy: -291.584 where: short stacking energy: -133.033 Base-Backbone interact. energy: -0.015 local terms energy: -132.221830 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -39.883 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -401.520223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.520223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.320521 (E_RNA) where: Base-Base interactions energy: -276.415 where: short stacking energy: -110.268 Base-Backbone interact. energy: -1.000 local terms energy: -124.904880 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -32.501 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: 8, replica: 3 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -385.110724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.110724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.183839 (E_RNA) where: Base-Base interactions energy: -257.920 where: short stacking energy: -125.843 Base-Backbone interact. energy: -0.114 local terms energy: -127.150000 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -33.599 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: 1 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -352.608499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.608499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.388144 (E_RNA) where: Base-Base interactions energy: -246.941 where: short stacking energy: -91.877 Base-Backbone interact. energy: -1.031 local terms energy: -112.416096 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -27.723 Dist. restrs. and SS energy: 7.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -351.617647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.617647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.438718 (E_RNA) where: Base-Base interactions energy: -236.022 where: short stacking energy: -102.365 Base-Backbone interact. energy: -0.456 local terms energy: -115.960242 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -21.026 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -32.641 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: 1, replica: 4 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -478.008665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.008665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.195905 (E_RNA) where: Base-Base interactions energy: -332.174 where: short stacking energy: -143.267 Base-Backbone interact. energy: -0.310 local terms energy: -145.711396 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -36.740 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -464.301537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.301537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.561194 (E_RNA) where: Base-Base interactions energy: -319.060 where: short stacking energy: -135.834 Base-Backbone interact. energy: -0.484 local terms energy: -145.017111 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -39.463 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -441.585458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.585458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.176820 (E_RNA) where: Base-Base interactions energy: -310.907 where: short stacking energy: -142.514 Base-Backbone interact. energy: -0.664 local terms energy: -131.605871 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -38.509 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: 10 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -449.018306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.018306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.523194 (E_RNA) where: Base-Base interactions energy: -311.227 where: short stacking energy: -133.507 Base-Backbone interact. energy: -0.316 local terms energy: -137.980100 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -40.306 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: 5, replica: 9 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -396.598830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.598830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.689811 (E_RNA) where: Base-Base interactions energy: -264.204 where: short stacking energy: -124.069 Base-Backbone interact. energy: -0.345 local terms energy: -132.140810 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -31.832 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -427.379447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.379447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.650931 (E_RNA) where: Base-Base interactions energy: -298.160 where: short stacking energy: -130.518 Base-Backbone interact. energy: -0.813 local terms energy: -128.677379 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -37.915 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: 7 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -392.020339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.020339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.143293 (E_RNA) where: Base-Base interactions energy: -260.886 where: short stacking energy: -119.616 Base-Backbone interact. energy: 0.506 local terms energy: -131.763552 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -39.027 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: 8, replica: 1 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -370.167343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.167343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.831453 (E_RNA) where: Base-Base interactions energy: -243.109 where: short stacking energy: -120.140 Base-Backbone interact. energy: -0.533 local terms energy: -129.189311 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -36.699 Dist. restrs. and SS energy: 2.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -352.238199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.238199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.445330 (E_RNA) where: Base-Base interactions energy: -231.079 where: short stacking energy: -109.960 Base-Backbone interact. energy: -0.558 local terms energy: -120.808209 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -31.187 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: 8 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -352.808726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.808726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.962158 (E_RNA) where: Base-Base interactions energy: -249.172 where: short stacking energy: -95.956 Base-Backbone interact. energy: -0.225 local terms energy: -104.565276 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -18.405 flat angles C4'-P-C4' energy: -22.339 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -25.820 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -477.462843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.462843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.733854 (E_RNA) where: Base-Base interactions energy: -326.654 where: short stacking energy: -144.732 Base-Backbone interact. energy: -0.108 local terms energy: -150.971530 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -40.725 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -477.582323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.582323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.795332 (E_RNA) where: Base-Base interactions energy: -335.130 where: short stacking energy: -142.320 Base-Backbone interact. energy: -0.227 local terms energy: -142.438311 where: bonds (distance) C4'-P energy: -32.067 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -38.568 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -453.849332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.849332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.073241 (E_RNA) where: Base-Base interactions energy: -309.774 where: short stacking energy: -133.100 Base-Backbone interact. energy: -0.235 local terms energy: -144.064144 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -38.944 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: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -421.466188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.466188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.905133 (E_RNA) where: Base-Base interactions energy: -285.780 where: short stacking energy: -125.929 Base-Backbone interact. energy: -0.456 local terms energy: -136.668663 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -34.516 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: 5, replica: 2 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -437.720306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.720306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.651500 (E_RNA) where: Base-Base interactions energy: -297.342 where: short stacking energy: -135.164 Base-Backbone interact. energy: -0.014 local terms energy: -143.295310 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -44.021 Dist. restrs. and SS energy: 2.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -382.048237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.048237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.345499 (E_RNA) where: Base-Base interactions energy: -246.096 where: short stacking energy: -128.424 Base-Backbone interact. energy: -0.167 local terms energy: -136.082909 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -37.749 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: 7 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -387.208194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.208194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.773298 (E_RNA) where: Base-Base interactions energy: -266.266 where: short stacking energy: -120.043 Base-Backbone interact. energy: -1.084 local terms energy: -120.423280 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -22.834 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -33.444 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -376.650632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.650632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.837676 (E_RNA) where: Base-Base interactions energy: -257.556 where: short stacking energy: -121.455 Base-Backbone interact. energy: -1.485 local terms energy: -117.796235 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -35.346 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: 3 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -359.333485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.333485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.501353 (E_RNA) where: Base-Base interactions energy: -238.435 where: short stacking energy: -108.150 Base-Backbone interact. energy: -0.145 local terms energy: -120.921941 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -25.795 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -327.858284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.858284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.993807 (E_RNA) where: Base-Base interactions energy: -227.334 where: short stacking energy: -105.641 Base-Backbone interact. energy: -0.280 local terms energy: -101.379448 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -19.664 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -28.496 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -478.547419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.547419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.664192 (E_RNA) where: Base-Base interactions energy: -334.660 where: short stacking energy: -142.702 Base-Backbone interact. energy: -0.386 local terms energy: -143.618163 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -38.575 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -465.107611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.107611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.139663 (E_RNA) where: Base-Base interactions energy: -323.837 where: short stacking energy: -137.581 Base-Backbone interact. energy: -0.605 local terms energy: -140.698021 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -37.603 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -451.213768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.213768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.398234 (E_RNA) where: Base-Base interactions energy: -306.327 where: short stacking energy: -138.670 Base-Backbone interact. energy: -0.016 local terms energy: -145.054869 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -42.822 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: 2 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -434.126395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.126395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.501376 (E_RNA) where: Base-Base interactions energy: -301.698 where: short stacking energy: -141.846 Base-Backbone interact. energy: -0.340 local terms energy: -133.463159 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -40.035 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: 5, replica: 6 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -435.962946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.962946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.113884 (E_RNA) where: Base-Base interactions energy: -300.102 where: short stacking energy: -145.909 Base-Backbone interact. energy: -0.023 local terms energy: -135.989739 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -43.016 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: 7 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -420.168436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.168436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.299813 (E_RNA) where: Base-Base interactions energy: -288.830 where: short stacking energy: -128.454 Base-Backbone interact. energy: -0.482 local terms energy: -130.987985 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -32.707 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: 9 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -371.959905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.959905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.076735 (E_RNA) where: Base-Base interactions energy: -248.332 where: short stacking energy: -114.583 Base-Backbone interact. energy: 1.847 local terms energy: -126.591881 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -35.443 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -369.952131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.952131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.093879 (E_RNA) where: Base-Base interactions energy: -259.157 where: short stacking energy: -114.474 Base-Backbone interact. energy: 0.402 local terms energy: -111.339653 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -17.310 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -33.333 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -352.691682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.691682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.863748 (E_RNA) where: Base-Base interactions energy: -241.907 where: short stacking energy: -105.991 Base-Backbone interact. energy: -0.712 local terms energy: -110.245155 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -19.839 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -30.462 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: 10, replica: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -341.386784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.386784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.889841 (E_RNA) where: Base-Base interactions energy: -237.001 where: short stacking energy: -101.636 Base-Backbone interact. energy: -0.627 local terms energy: -104.262243 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -17.845 flat angles C4'-P-C4' energy: -19.388 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -30.386 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: 240 Temperature: 0.900000 Total energy: -466.978665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.978665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.212657 (E_RNA) where: Base-Base interactions energy: -315.118 where: short stacking energy: -129.957 Base-Backbone interact. energy: -0.283 local terms energy: -151.812246 where: bonds (distance) C4'-P energy: -30.919 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -38.151 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: 5 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -475.542482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.542482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.065834 (E_RNA) where: Base-Base interactions energy: -322.119 where: short stacking energy: -141.809 Base-Backbone interact. energy: -0.278 local terms energy: -153.668770 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -32.212 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -39.843 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: 3, replica: 10 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -443.523743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.523743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.051311 (E_RNA) where: Base-Base interactions energy: -297.029 where: short stacking energy: -134.861 Base-Backbone interact. energy: -0.634 local terms energy: -146.388525 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -41.536 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -443.606194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.606194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.374389 (E_RNA) where: Base-Base interactions energy: -308.185 where: short stacking energy: -134.531 Base-Backbone interact. energy: 2.345 local terms energy: -139.534684 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -40.331 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -430.449361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.449361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.573699 (E_RNA) where: Base-Base interactions energy: -292.169 where: short stacking energy: -136.832 Base-Backbone interact. energy: 0.424 local terms energy: -138.828873 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -40.175 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -433.803853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.803853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.101687 (E_RNA) where: Base-Base interactions energy: -302.364 where: short stacking energy: -131.256 Base-Backbone interact. energy: -0.240 local terms energy: -131.497297 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -37.516 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: 3 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -371.990657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.990657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.327350 (E_RNA) where: Base-Base interactions energy: -248.218 where: short stacking energy: -126.043 Base-Backbone interact. energy: -0.604 local terms energy: -123.504811 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -33.714 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: 8, replica: 9 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -376.219778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.219778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.320662 (E_RNA) where: Base-Base interactions energy: -246.987 where: short stacking energy: -114.274 Base-Backbone interact. energy: -0.234 local terms energy: -129.100361 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -32.246 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: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -360.089239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.089239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.091388 (E_RNA) where: Base-Base interactions energy: -259.089 where: short stacking energy: -113.282 Base-Backbone interact. energy: -0.259 local terms energy: -101.744258 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -23.899 flat angles P-C4'-P energy: -9.587 tors. eta vs tors. theta energy: -34.126 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -374.811294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.811294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.329107 (E_RNA) where: Base-Base interactions energy: -271.691 where: short stacking energy: -125.205 Base-Backbone interact. energy: -0.295 local terms energy: -105.343308 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -40.756 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -457.575910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.575910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.656067 (E_RNA) where: Base-Base interactions energy: -318.563 where: short stacking energy: -137.558 Base-Backbone interact. energy: 0.275 local terms energy: -139.368196 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -37.730 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -469.121476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.121476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.230672 (E_RNA) where: Base-Base interactions energy: -317.644 where: short stacking energy: -138.212 Base-Backbone interact. energy: -2.336 local terms energy: -149.250811 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -38.406 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: 3, replica: 10 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -454.472910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.472910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.536789 (E_RNA) where: Base-Base interactions energy: -304.015 where: short stacking energy: -148.706 Base-Backbone interact. energy: -0.017 local terms energy: -150.505594 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -43.115 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: 4, replica: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -450.534979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.534979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.301686 (E_RNA) where: Base-Base interactions energy: -309.279 where: short stacking energy: -132.482 Base-Backbone interact. energy: -0.095 local terms energy: -142.928057 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -42.833 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: 5, replica: 7 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -434.037197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.037197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.120484 (E_RNA) where: Base-Base interactions energy: -284.510 where: short stacking energy: -131.526 Base-Backbone interact. energy: -0.171 local terms energy: -149.439246 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -39.334 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: 6 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -421.370112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.370112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.596885 (E_RNA) where: Base-Base interactions energy: -292.381 where: short stacking energy: -136.580 Base-Backbone interact. energy: -0.030 local terms energy: -129.186286 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -42.798 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -381.723945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.723945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.989836 (E_RNA) where: Base-Base interactions energy: -259.540 where: short stacking energy: -124.549 Base-Backbone interact. energy: 0.361 local terms energy: -122.810721 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -30.034 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: 8, replica: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -367.083146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.083146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.271588 (E_RNA) where: Base-Base interactions energy: -242.283 where: short stacking energy: -100.202 Base-Backbone interact. energy: -0.266 local terms energy: -126.721840 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -25.252 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -360.675944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.675944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.545956 (E_RNA) where: Base-Base interactions energy: -252.322 where: short stacking energy: -113.507 Base-Backbone interact. energy: -0.482 local terms energy: -108.742071 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -33.412 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -353.353912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.353912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.857346 (E_RNA) where: Base-Base interactions energy: -237.976 where: short stacking energy: -115.259 Base-Backbone interact. energy: -0.264 local terms energy: -115.616816 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -31.451 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: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -476.737830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.737830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.933318 (E_RNA) where: Base-Base interactions energy: -325.627 where: short stacking energy: -142.646 Base-Backbone interact. energy: -0.318 local terms energy: -150.988345 where: bonds (distance) C4'-P energy: -31.690 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -41.302 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: 4 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -460.966052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.966052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.986180 (E_RNA) where: Base-Base interactions energy: -323.703 where: short stacking energy: -140.866 Base-Backbone interact. energy: -0.283 local terms energy: -137.000071 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -39.233 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: 10 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -449.200524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.200524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.703521 (E_RNA) where: Base-Base interactions energy: -318.489 where: short stacking energy: -125.223 Base-Backbone interact. energy: -0.955 local terms energy: -130.259853 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -39.024 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -430.155355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.155355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.350456 (E_RNA) where: Base-Base interactions energy: -286.058 where: short stacking energy: -113.566 Base-Backbone interact. energy: -0.490 local terms energy: -145.802783 where: bonds (distance) C4'-P energy: -29.474 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -38.496 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -426.799521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.799521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.929767 (E_RNA) where: Base-Base interactions energy: -294.937 where: short stacking energy: -132.585 Base-Backbone interact. energy: -0.231 local terms energy: -131.761701 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -40.273 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -383.251728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.251728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.380961 (E_RNA) where: Base-Base interactions energy: -250.930 where: short stacking energy: -128.467 Base-Backbone interact. energy: 0.089 local terms energy: -132.539504 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -33.235 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -366.460644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.460644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.056152 (E_RNA) where: Base-Base interactions energy: -240.766 where: short stacking energy: -110.527 Base-Backbone interact. energy: -0.252 local terms energy: -126.037692 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -34.765 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: 8, replica: 3 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -358.118953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.118953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.704010 (E_RNA) where: Base-Base interactions energy: -240.869 where: short stacking energy: -108.868 Base-Backbone interact. energy: -0.038 local terms energy: -117.796464 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -32.026 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -349.401456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.401456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.814531 (E_RNA) where: Base-Base interactions energy: -242.696 where: short stacking energy: -110.741 Base-Backbone interact. energy: -0.287 local terms energy: -106.831319 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -20.344 flat angles P-C4'-P energy: -8.619 tors. eta vs tors. theta energy: -30.986 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -342.839567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.839567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.352357 (E_RNA) where: Base-Base interactions energy: -241.247 where: short stacking energy: -104.950 Base-Backbone interact. energy: -0.069 local terms energy: -102.036786 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -10.785 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -30.041 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: 5 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -488.814332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.814332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.822847 (E_RNA) where: Base-Base interactions energy: -336.459 where: short stacking energy: -145.342 Base-Backbone interact. energy: -0.948 local terms energy: -151.416070 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -32.512 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -42.491 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -462.029526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.029526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.350798 (E_RNA) where: Base-Base interactions energy: -321.628 where: short stacking energy: -139.477 Base-Backbone interact. energy: -0.257 local terms energy: -141.465992 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -41.941 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -459.706558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.706558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.811098 (E_RNA) where: Base-Base interactions energy: -320.937 where: short stacking energy: -142.269 Base-Backbone interact. energy: -0.340 local terms energy: -138.534402 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -39.027 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -442.281326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.281326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.487324 (E_RNA) where: Base-Base interactions energy: -303.395 where: short stacking energy: -137.917 Base-Backbone interact. energy: 0.840 local terms energy: -140.932737 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -42.609 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -438.250430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.250430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.162922 (E_RNA) where: Base-Base interactions energy: -308.492 where: short stacking energy: -141.813 Base-Backbone interact. energy: -0.028 local terms energy: -131.642250 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -42.332 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -392.169008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.169008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.507162 (E_RNA) where: Base-Base interactions energy: -257.896 where: short stacking energy: -123.937 Base-Backbone interact. energy: -0.061 local terms energy: -134.549682 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -31.754 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -409.724299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.724299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.389686 (E_RNA) where: Base-Base interactions energy: -270.994 where: short stacking energy: -122.769 Base-Backbone interact. energy: -0.462 local terms energy: -138.933629 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -38.361 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -354.262476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.262476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.631130 (E_RNA) where: Base-Base interactions energy: -243.352 where: short stacking energy: -110.294 Base-Backbone interact. energy: -0.081 local terms energy: -111.197425 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -28.392 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: 9, replica: 3 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -362.128483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.128483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.522548 (E_RNA) where: Base-Base interactions energy: -245.256 where: short stacking energy: -114.341 Base-Backbone interact. energy: -1.173 local terms energy: -116.094047 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -15.887 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -27.394 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -345.140718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.140718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.373478 (E_RNA) where: Base-Base interactions energy: -244.594 where: short stacking energy: -113.361 Base-Backbone interact. energy: 0.020 local terms energy: -100.799788 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -11.168 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -32.372 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: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -476.205189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.205189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.493078 (E_RNA) where: Base-Base interactions energy: -330.061 where: short stacking energy: -141.362 Base-Backbone interact. energy: -0.545 local terms energy: -145.887988 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -39.436 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: 4 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -461.350429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.350429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.471734 (E_RNA) where: Base-Base interactions energy: -311.687 where: short stacking energy: -135.133 Base-Backbone interact. energy: -0.831 local terms energy: -149.953758 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -40.995 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -452.514078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.514078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.543621 (E_RNA) where: Base-Base interactions energy: -316.152 where: short stacking energy: -137.649 Base-Backbone interact. energy: -0.975 local terms energy: -135.417299 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -39.237 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: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -445.265362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.265362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.216635 (E_RNA) where: Base-Base interactions energy: -310.024 where: short stacking energy: -139.405 Base-Backbone interact. energy: 0.283 local terms energy: -137.476189 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -44.311 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: 8 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -418.364554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.364554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.760188 (E_RNA) where: Base-Base interactions energy: -268.109 where: short stacking energy: -125.157 Base-Backbone interact. energy: -0.051 local terms energy: -150.600176 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -42.496 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: 2 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -433.633715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.633715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.970976 (E_RNA) where: Base-Base interactions energy: -294.755 where: short stacking energy: -130.143 Base-Backbone interact. energy: -0.197 local terms energy: -140.018904 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -40.920 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: 6 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -424.424740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.424740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.659628 (E_RNA) where: Base-Base interactions energy: -287.236 where: short stacking energy: -132.773 Base-Backbone interact. energy: 0.216 local terms energy: -138.639286 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -40.114 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: 8, replica: 9 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -378.661092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.661092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.139573 (E_RNA) where: Base-Base interactions energy: -259.179 where: short stacking energy: -122.505 Base-Backbone interact. energy: -0.008 local terms energy: -121.953193 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -36.293 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -339.497542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.497542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.853578 (E_RNA) where: Base-Base interactions energy: -249.358 where: short stacking energy: -115.466 Base-Backbone interact. energy: -0.869 local terms energy: -90.626592 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -6.623 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -26.664 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: 3 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -353.671801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.671801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.868816 (E_RNA) where: Base-Base interactions energy: -226.421 where: short stacking energy: -107.307 Base-Backbone interact. energy: -0.105 local terms energy: -127.343183 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -29.810 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -483.728910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.728910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.882755 (E_RNA) where: Base-Base interactions energy: -335.407 where: short stacking energy: -143.046 Base-Backbone interact. energy: -0.049 local terms energy: -148.427033 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -39.150 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -450.463482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.463482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.501835 (E_RNA) where: Base-Base interactions energy: -309.626 where: short stacking energy: -134.022 Base-Backbone interact. energy: -0.708 local terms energy: -140.167137 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -38.642 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: 245 Temperature: 1.000000 Total energy: -459.939734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.939734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.677684 (E_RNA) where: Base-Base interactions energy: -323.343 where: short stacking energy: -145.040 Base-Backbone interact. energy: -0.204 local terms energy: -137.131173 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -38.759 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -451.130921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.130921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.314100 (E_RNA) where: Base-Base interactions energy: -303.778 where: short stacking energy: -143.211 Base-Backbone interact. energy: -0.012 local terms energy: -147.524052 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -44.911 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: 245 Temperature: 1.100000 Total energy: -419.444492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.444492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.562269 (E_RNA) where: Base-Base interactions energy: -280.584 where: short stacking energy: -138.865 Base-Backbone interact. energy: -0.091 local terms energy: -138.887363 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -41.813 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -435.978326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.978326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.723140 (E_RNA) where: Base-Base interactions energy: -305.257 where: short stacking energy: -138.859 Base-Backbone interact. energy: 0.246 local terms energy: -132.711849 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -41.799 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -406.891621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.891621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.973800 (E_RNA) where: Base-Base interactions energy: -277.918 where: short stacking energy: -138.030 Base-Backbone interact. energy: -0.004 local terms energy: -129.051495 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -40.464 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: 245 Temperature: 1.250000 Total energy: -362.874756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.874756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.469695 (E_RNA) where: Base-Base interactions energy: -246.525 where: short stacking energy: -114.693 Base-Backbone interact. energy: -0.032 local terms energy: -118.912271 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -30.921 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -358.431474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.431474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.653435 (E_RNA) where: Base-Base interactions energy: -227.714 where: short stacking energy: -118.782 Base-Backbone interact. energy: -0.895 local terms energy: -130.044387 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -37.078 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -362.687996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.687996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.524766 (E_RNA) where: Base-Base interactions energy: -244.876 where: short stacking energy: -100.627 Base-Backbone interact. energy: -0.515 local terms energy: -119.133723 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -22.072 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -34.147 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -486.670984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.670984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.731314 (E_RNA) where: Base-Base interactions energy: -335.019 where: short stacking energy: -146.087 Base-Backbone interact. energy: -0.279 local terms energy: -151.433292 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -43.145 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: 10 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -464.692477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.692477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.823215 (E_RNA) where: Base-Base interactions energy: -325.359 where: short stacking energy: -135.245 Base-Backbone interact. energy: -0.779 local terms energy: -138.684715 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -38.396 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -459.182810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.182810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.546376 (E_RNA) where: Base-Base interactions energy: -326.718 where: short stacking energy: -135.534 Base-Backbone interact. energy: -0.853 local terms energy: -131.975690 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -39.773 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -441.407848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.407848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.637268 (E_RNA) where: Base-Base interactions energy: -294.309 where: short stacking energy: -135.272 Base-Backbone interact. energy: -0.005 local terms energy: -147.323455 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -42.288 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: 5, replica: 2 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -429.797660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.797660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.074581 (E_RNA) where: Base-Base interactions energy: -298.425 where: short stacking energy: -137.851 Base-Backbone interact. energy: 0.468 local terms energy: -132.117276 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -41.790 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -429.555791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.555791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.824717 (E_RNA) where: Base-Base interactions energy: -286.468 where: short stacking energy: -127.993 Base-Backbone interact. energy: -0.966 local terms energy: -143.390637 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -40.005 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -420.410010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.410010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.832704 (E_RNA) where: Base-Base interactions energy: -286.783 where: short stacking energy: -121.688 Base-Backbone interact. energy: -0.405 local terms energy: -133.644952 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -34.652 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -384.519440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.519440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.375946 (E_RNA) where: Base-Base interactions energy: -264.368 where: short stacking energy: -123.916 Base-Backbone interact. energy: -0.373 local terms energy: -120.634678 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -36.409 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -376.959589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.959589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.612552 (E_RNA) where: Base-Base interactions energy: -260.449 where: short stacking energy: -126.933 Base-Backbone interact. energy: -0.055 local terms energy: -118.108941 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -37.611 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: 10, replica: 1 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -354.265319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.265319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.392413 (E_RNA) where: Base-Base interactions energy: -230.465 where: short stacking energy: -103.169 Base-Backbone interact. energy: -0.053 local terms energy: -123.874501 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -30.610 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -478.604902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.604902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.655291 (E_RNA) where: Base-Base interactions energy: -330.797 where: short stacking energy: -144.904 Base-Backbone interact. energy: -0.225 local terms energy: -147.633475 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -39.021 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -467.498167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.498167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.653680 (E_RNA) where: Base-Base interactions energy: -323.818 where: short stacking energy: -141.372 Base-Backbone interact. energy: -0.407 local terms energy: -143.428390 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -40.921 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -468.160047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.160047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.369185 (E_RNA) where: Base-Base interactions energy: -331.048 where: short stacking energy: -141.648 Base-Backbone interact. energy: -0.162 local terms energy: -137.158498 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -40.168 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -452.682570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.682570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.854861 (E_RNA) where: Base-Base interactions energy: -296.465 where: short stacking energy: -146.200 Base-Backbone interact. energy: -0.596 local terms energy: -156.793923 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -33.086 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -47.196 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -422.404640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.404640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.730880 (E_RNA) where: Base-Base interactions energy: -280.180 where: short stacking energy: -132.634 Base-Backbone interact. energy: -0.001 local terms energy: -142.549445 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -39.597 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -435.535248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.535248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.344744 (E_RNA) where: Base-Base interactions energy: -297.316 where: short stacking energy: -142.898 Base-Backbone interact. energy: -0.341 local terms energy: -139.688008 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -45.268 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: 7, replica: 8 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -399.325646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.325646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.638300 (E_RNA) where: Base-Base interactions energy: -261.013 where: short stacking energy: -116.588 Base-Backbone interact. energy: -0.878 local terms energy: -137.746554 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -39.037 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: 8, replica: 3 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -354.862183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.862183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.180922 (E_RNA) where: Base-Base interactions energy: -243.235 where: short stacking energy: -101.596 Base-Backbone interact. energy: -0.178 local terms energy: -111.768264 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -22.682 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: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -372.828642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.828642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.044389 (E_RNA) where: Base-Base interactions energy: -252.290 where: short stacking energy: -120.578 Base-Backbone interact. energy: 0.376 local terms energy: -121.130205 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -36.841 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: 1 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -348.878084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.878084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.565751 (E_RNA) where: Base-Base interactions energy: -235.941 where: short stacking energy: -109.015 Base-Backbone interact. energy: 0.434 local terms energy: -114.058410 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -30.237 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: 10 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -479.152152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.152152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.469074 (E_RNA) where: Base-Base interactions energy: -333.867 where: short stacking energy: -145.092 Base-Backbone interact. energy: -0.074 local terms energy: -145.528154 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -41.563 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: 2, replica: 5 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -473.992543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.992543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.140102 (E_RNA) where: Base-Base interactions energy: -332.769 where: short stacking energy: -143.294 Base-Backbone interact. energy: -0.188 local terms energy: -141.183638 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -41.559 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: 2 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -459.395311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.395311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.303303 (E_RNA) where: Base-Base interactions energy: -316.311 where: short stacking energy: -150.116 Base-Backbone interact. energy: -0.601 local terms energy: -144.391716 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -47.262 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -449.564942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.564942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.989860 (E_RNA) where: Base-Base interactions energy: -313.966 where: short stacking energy: -138.242 Base-Backbone interact. energy: -0.549 local terms energy: -135.474917 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -39.479 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: 5, replica: 7 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -438.747426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.747426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.202145 (E_RNA) where: Base-Base interactions energy: -297.619 where: short stacking energy: -139.091 Base-Backbone interact. energy: -0.371 local terms energy: -141.212361 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -42.479 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: 6, replica: 6 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -434.292878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.292878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.546699 (E_RNA) where: Base-Base interactions energy: -287.595 where: short stacking energy: -134.338 Base-Backbone interact. energy: -1.241 local terms energy: -145.709888 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -44.764 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -391.411972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.411972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.634214 (E_RNA) where: Base-Base interactions energy: -265.039 where: short stacking energy: -117.379 Base-Backbone interact. energy: -1.370 local terms energy: -130.224837 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -33.079 Dist. restrs. and SS energy: 5.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -389.875464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.875464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.362449 (E_RNA) where: Base-Base interactions energy: -255.197 where: short stacking energy: -123.639 Base-Backbone interact. energy: -1.278 local terms energy: -134.887333 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -35.690 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -374.761245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.761245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.393130 (E_RNA) where: Base-Base interactions energy: -244.451 where: short stacking energy: -120.094 Base-Backbone interact. energy: -1.744 local terms energy: -129.198424 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -33.242 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: 10, replica: 1 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -353.120678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.120678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.141773 (E_RNA) where: Base-Base interactions energy: -226.559 where: short stacking energy: -121.303 Base-Backbone interact. energy: -0.337 local terms energy: -127.245552 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -35.585 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -474.977148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.977148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.123673 (E_RNA) where: Base-Base interactions energy: -325.019 where: short stacking energy: -144.920 Base-Backbone interact. energy: -0.625 local terms energy: -149.479645 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -39.921 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -469.899949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.899949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.201241 (E_RNA) where: Base-Base interactions energy: -319.255 where: short stacking energy: -131.754 Base-Backbone interact. energy: -0.211 local terms energy: -150.735732 where: bonds (distance) C4'-P energy: -30.915 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -41.915 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: 2 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -451.777671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.777671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.942372 (E_RNA) where: Base-Base interactions energy: -296.464 where: short stacking energy: -146.870 Base-Backbone interact. energy: -0.283 local terms energy: -155.195492 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -43.758 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -455.471776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.471776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.552629 (E_RNA) where: Base-Base interactions energy: -317.016 where: short stacking energy: -146.923 Base-Backbone interact. energy: -0.116 local terms energy: -140.419921 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -44.234 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: 5, replica: 4 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -449.001865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.001865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.165541 (E_RNA) where: Base-Base interactions energy: -324.394 where: short stacking energy: -131.938 Base-Backbone interact. energy: -0.387 local terms energy: -124.384619 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -35.776 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: 6, replica: 6 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -430.306992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.306992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.733247 (E_RNA) where: Base-Base interactions energy: -296.161 where: short stacking energy: -132.497 Base-Backbone interact. energy: -0.002 local terms energy: -134.569647 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -43.794 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: 7, replica: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -386.602146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.602146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.918140 (E_RNA) where: Base-Base interactions energy: -265.553 where: short stacking energy: -111.154 Base-Backbone interact. energy: 0.321 local terms energy: -125.686284 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -32.956 Dist. restrs. and SS energy: 4.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -380.142000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.142000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.625997 (E_RNA) where: Base-Base interactions energy: -250.925 where: short stacking energy: -118.607 Base-Backbone interact. energy: -0.596 local terms energy: -129.104836 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -20.379 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -39.418 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: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -395.328492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.328492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.408364 (E_RNA) where: Base-Base interactions energy: -272.073 where: short stacking energy: -118.584 Base-Backbone interact. energy: -0.193 local terms energy: -123.142441 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -40.847 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -361.973827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.973827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.664254 (E_RNA) where: Base-Base interactions energy: -242.772 where: short stacking energy: -107.706 Base-Backbone interact. energy: -0.372 local terms energy: -119.520290 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -28.780 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -482.251586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.251586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.474254 (E_RNA) where: Base-Base interactions energy: -332.915 where: short stacking energy: -142.745 Base-Backbone interact. energy: -0.505 local terms energy: -149.053762 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -40.845 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -467.759562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.759562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.016515 (E_RNA) where: Base-Base interactions energy: -327.040 where: short stacking energy: -140.005 Base-Backbone interact. energy: -0.032 local terms energy: -140.944115 where: bonds (distance) C4'-P energy: -28.514 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -42.441 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: 250 Temperature: 1.000000 Total energy: -445.111475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.111475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.329047 (E_RNA) where: Base-Base interactions energy: -305.374 where: short stacking energy: -140.618 Base-Backbone interact. energy: -0.014 local terms energy: -139.940901 where: bonds (distance) C4'-P energy: -30.224 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -44.592 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: 7 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -448.379392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.379392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.367094 (E_RNA) where: Base-Base interactions energy: -321.289 where: short stacking energy: -156.892 Base-Backbone interact. energy: -0.010 local terms energy: -128.067484 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -44.053 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -431.075213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.075213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.167827 (E_RNA) where: Base-Base interactions energy: -293.838 where: short stacking energy: -146.501 Base-Backbone interact. energy: -0.459 local terms energy: -136.871048 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -41.339 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -433.837696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.837696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.426390 (E_RNA) where: Base-Base interactions energy: -290.707 where: short stacking energy: -135.297 Base-Backbone interact. energy: -0.344 local terms energy: -143.375603 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -45.188 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -388.414005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.414005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.706891 (E_RNA) where: Base-Base interactions energy: -261.079 where: short stacking energy: -114.584 Base-Backbone interact. energy: -0.058 local terms energy: -127.569662 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -23.059 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -36.632 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: 8, replica: 8 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -364.207782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.207782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.913191 (E_RNA) where: Base-Base interactions energy: -240.745 where: short stacking energy: -110.295 Base-Backbone interact. energy: -0.996 local terms energy: -126.172192 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -21.851 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -32.806 Dist. restrs. and SS energy: 3.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -357.781762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.781762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.453227 (E_RNA) where: Base-Base interactions energy: -239.280 where: short stacking energy: -107.231 Base-Backbone interact. energy: -0.249 local terms energy: -119.924300 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -32.582 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: 10, replica: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -363.809740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.809740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.990957 (E_RNA) where: Base-Base interactions energy: -241.970 where: short stacking energy: -119.196 Base-Backbone interact. energy: -0.034 local terms energy: -121.987616 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -34.759 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: 251 Temperature: 0.900000 Total energy: -482.199530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.199530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.250614 (E_RNA) where: Base-Base interactions energy: -337.153 where: short stacking energy: -150.398 Base-Backbone interact. energy: -0.097 local terms energy: -144.999854 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -41.348 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -455.589488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.589488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.693674 (E_RNA) where: Base-Base interactions energy: -312.390 where: short stacking energy: -153.784 Base-Backbone interact. energy: -0.678 local terms energy: -142.625913 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -460.244431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.244431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.543139 (E_RNA) where: Base-Base interactions energy: -313.071 where: short stacking energy: -142.632 Base-Backbone interact. energy: -0.360 local terms energy: -147.111952 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -42.460 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -444.504032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.504032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.599338 (E_RNA) where: Base-Base interactions energy: -308.226 where: short stacking energy: -132.076 Base-Backbone interact. energy: -0.031 local terms energy: -136.342756 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -39.014 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -435.555589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.555589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.637239 (E_RNA) where: Base-Base interactions energy: -296.690 where: short stacking energy: -141.231 Base-Backbone interact. energy: -0.003 local terms energy: -138.944189 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -42.795 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: 4 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -426.266549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.266549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.423722 (E_RNA) where: Base-Base interactions energy: -287.376 where: short stacking energy: -139.034 Base-Backbone interact. energy: -0.889 local terms energy: -138.159356 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -38.439 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: 7, replica: 9 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -378.735255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.735255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.870889 (E_RNA) where: Base-Base interactions energy: -257.703 where: short stacking energy: -118.504 Base-Backbone interact. energy: -0.093 local terms energy: -121.074743 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -33.308 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -375.956977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.956977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.995731 (E_RNA) where: Base-Base interactions energy: -252.816 where: short stacking energy: -119.402 Base-Backbone interact. energy: -0.172 local terms energy: -128.007801 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -40.990 Dist. restrs. and SS energy: 5.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -354.464118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.464118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.681896 (E_RNA) where: Base-Base interactions energy: -245.333 where: short stacking energy: -101.462 Base-Backbone interact. energy: -0.915 local terms energy: -108.433946 where: bonds (distance) C4'-P energy: -13.553 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -31.105 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: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -352.436848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.436848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.544142 (E_RNA) where: Base-Base interactions energy: -230.088 where: short stacking energy: -101.843 Base-Backbone interact. energy: -0.796 local terms energy: -122.659971 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -31.798 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: 1, replica: 2 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -456.861279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.861279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.968503 (E_RNA) where: Base-Base interactions energy: -309.439 where: short stacking energy: -139.840 Base-Backbone interact. energy: 0.285 local terms energy: -147.815202 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -44.081 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: 252 Temperature: 0.950000 Total energy: -469.486254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.486254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.563739 (E_RNA) where: Base-Base interactions energy: -330.624 where: short stacking energy: -146.322 Base-Backbone interact. energy: -0.299 local terms energy: -138.640398 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -19.698 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -39.486 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -443.061410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.061410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.102461 (E_RNA) where: Base-Base interactions energy: -307.898 where: short stacking energy: -135.746 Base-Backbone interact. energy: -0.262 local terms energy: -134.943154 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -39.156 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -459.515203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.515203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.317744 (E_RNA) where: Base-Base interactions energy: -320.830 where: short stacking energy: -139.419 Base-Backbone interact. energy: -0.105 local terms energy: -139.383475 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -41.402 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -430.964735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.964735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.128647 (E_RNA) where: Base-Base interactions energy: -289.747 where: short stacking energy: -133.411 Base-Backbone interact. energy: 0.047 local terms energy: -141.428478 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -44.535 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: 6, replica: 4 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -433.588496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.588496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.082809 (E_RNA) where: Base-Base interactions energy: -289.643 where: short stacking energy: -130.376 Base-Backbone interact. energy: -0.151 local terms energy: -144.289472 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -40.775 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -384.119187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.119187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.159278 (E_RNA) where: Base-Base interactions energy: -264.426 where: short stacking energy: -119.647 Base-Backbone interact. energy: -0.482 local terms energy: -124.251703 where: bonds (distance) C4'-P energy: -29.392 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -32.316 Dist. restrs. and SS energy: 5.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -389.323480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.323480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.872739 (E_RNA) where: Base-Base interactions energy: -254.600 where: short stacking energy: -126.294 Base-Backbone interact. energy: -0.173 local terms energy: -135.099728 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -42.632 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: 9, replica: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -375.362747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.362747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.579880 (E_RNA) where: Base-Base interactions energy: -252.251 where: short stacking energy: -120.040 Base-Backbone interact. energy: -0.124 local terms energy: -124.204664 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -31.208 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: 10, replica: 1 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -342.960037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.960037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.162781 (E_RNA) where: Base-Base interactions energy: -226.590 where: short stacking energy: -101.511 Base-Backbone interact. energy: -0.210 local terms energy: -117.362350 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -21.224 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -30.833 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -457.071193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.071193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.163586 (E_RNA) where: Base-Base interactions energy: -308.297 where: short stacking energy: -154.627 Base-Backbone interact. energy: -0.283 local terms energy: -148.583588 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -43.748 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -461.104529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.104529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.184713 (E_RNA) where: Base-Base interactions energy: -308.533 where: short stacking energy: -135.665 Base-Backbone interact. energy: -0.251 local terms energy: -152.401258 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -45.284 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: 10 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -462.963776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.963776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.996945 (E_RNA) where: Base-Base interactions energy: -322.568 where: short stacking energy: -134.296 Base-Backbone interact. energy: -0.872 local terms energy: -139.556930 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -40.939 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: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -433.813827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.813827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.577620 (E_RNA) where: Base-Base interactions energy: -305.877 where: short stacking energy: -129.871 Base-Backbone interact. energy: -0.344 local terms energy: -128.356707 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -34.536 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: 5, replica: 7 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -417.448632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.448632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.618156 (E_RNA) where: Base-Base interactions energy: -281.074 where: short stacking energy: -135.272 Base-Backbone interact. energy: -0.063 local terms energy: -136.481486 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -38.858 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -438.931190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.931190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.179777 (E_RNA) where: Base-Base interactions energy: -297.142 where: short stacking energy: -144.719 Base-Backbone interact. energy: -0.107 local terms energy: -141.930885 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -46.840 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: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -392.615532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.615532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.008441 (E_RNA) where: Base-Base interactions energy: -273.174 where: short stacking energy: -119.458 Base-Backbone interact. energy: 0.750 local terms energy: -124.584219 where: bonds (distance) C4'-P energy: -14.909 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -34.765 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: 8, replica: 3 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -377.319198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.319198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.322467 (E_RNA) where: Base-Base interactions energy: -250.114 where: short stacking energy: -114.834 Base-Backbone interact. energy: -0.170 local terms energy: -129.038698 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -34.173 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: 9, replica: 9 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -359.053478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.053478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.688097 (E_RNA) where: Base-Base interactions energy: -234.791 where: short stacking energy: -104.332 Base-Backbone interact. energy: -0.595 local terms energy: -124.302008 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -27.608 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -338.802263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.802263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.992003 (E_RNA) where: Base-Base interactions energy: -231.217 where: short stacking energy: -109.392 Base-Backbone interact. energy: -0.671 local terms energy: -108.104218 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -18.020 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -33.647 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: 1, replica: 2 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -475.540086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.540086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.140990 (E_RNA) where: Base-Base interactions energy: -328.179 where: short stacking energy: -150.931 Base-Backbone interact. energy: -0.307 local terms energy: -148.655140 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -47.033 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -457.384672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.384672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.470521 (E_RNA) where: Base-Base interactions energy: -308.356 where: short stacking energy: -148.361 Base-Backbone interact. energy: -0.702 local terms energy: -148.412144 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -41.142 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -467.575772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.575772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.885849 (E_RNA) where: Base-Base interactions energy: -323.610 where: short stacking energy: -137.258 Base-Backbone interact. energy: -0.321 local terms energy: -143.954862 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -42.345 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -444.301284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.301284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.053396 (E_RNA) where: Base-Base interactions energy: -303.128 where: short stacking energy: -136.317 Base-Backbone interact. energy: -0.088 local terms energy: -142.837499 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -44.081 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -391.985300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.985300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.601664 (E_RNA) where: Base-Base interactions energy: -262.082 where: short stacking energy: -121.817 Base-Backbone interact. energy: -0.095 local terms energy: -131.424608 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -32.985 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: 6, replica: 7 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -419.179631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.179631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.687560 (E_RNA) where: Base-Base interactions energy: -286.679 where: short stacking energy: -136.183 Base-Backbone interact. energy: -0.142 local terms energy: -132.867250 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -41.918 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -365.967717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.967717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.055303 (E_RNA) where: Base-Base interactions energy: -244.682 where: short stacking energy: -121.518 Base-Backbone interact. energy: -1.119 local terms energy: -120.254838 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -31.731 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -367.886803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.886803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.785432 (E_RNA) where: Base-Base interactions energy: -247.439 where: short stacking energy: -108.188 Base-Backbone interact. energy: -0.259 local terms energy: -126.087619 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -30.196 Dist. restrs. and SS energy: 5.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -348.925505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.925505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.475614 (E_RNA) where: Base-Base interactions energy: -243.514 where: short stacking energy: -114.211 Base-Backbone interact. energy: -0.381 local terms energy: -105.580600 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -31.105 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -355.150156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.150156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.644573 (E_RNA) where: Base-Base interactions energy: -243.046 where: short stacking energy: -101.427 Base-Backbone interact. energy: -0.224 local terms energy: -112.374390 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -20.608 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -25.902 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -474.401440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.401440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.257293 (E_RNA) where: Base-Base interactions energy: -310.460 where: short stacking energy: -145.305 Base-Backbone interact. energy: -0.057 local terms energy: -165.740423 where: bonds (distance) C4'-P energy: -32.022 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -45.009 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: 10 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -481.733702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.733702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.832245 (E_RNA) where: Base-Base interactions energy: -333.665 where: short stacking energy: -148.781 Base-Backbone interact. energy: -0.853 local terms energy: -147.313799 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -42.167 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: 255 Temperature: 1.000000 Total energy: -454.561174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.561174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.605375 (E_RNA) where: Base-Base interactions energy: -307.042 where: short stacking energy: -148.114 Base-Backbone interact. energy: -0.005 local terms energy: -147.558499 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -44.769 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -451.998633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.998633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.504800 (E_RNA) where: Base-Base interactions energy: -314.476 where: short stacking energy: -152.314 Base-Backbone interact. energy: -0.501 local terms energy: -138.527515 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -45.934 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -437.410364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.410364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.093479 (E_RNA) where: Base-Base interactions energy: -294.422 where: short stacking energy: -127.892 Base-Backbone interact. energy: -0.180 local terms energy: -144.491632 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -43.454 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -435.283577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.283577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.499849 (E_RNA) where: Base-Base interactions energy: -286.556 where: short stacking energy: -142.108 Base-Backbone interact. energy: -0.183 local terms energy: -148.761059 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -46.506 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: 7, replica: 3 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -383.597660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.597660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.983122 (E_RNA) where: Base-Base interactions energy: -257.538 where: short stacking energy: -109.552 Base-Backbone interact. energy: -0.254 local terms energy: -126.191532 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -36.493 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -363.129866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.129866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.482973 (E_RNA) where: Base-Base interactions energy: -247.856 where: short stacking energy: -113.833 Base-Backbone interact. energy: -0.125 local terms energy: -116.501737 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -10.019 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -33.405 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -361.661507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.661507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.874392 (E_RNA) where: Base-Base interactions energy: -250.469 where: short stacking energy: -117.938 Base-Backbone interact. energy: -0.132 local terms energy: -115.273526 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -14.228 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -32.528 Dist. restrs. and SS energy: 4.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -354.621003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.621003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.982251 (E_RNA) where: Base-Base interactions energy: -232.661 where: short stacking energy: -108.566 Base-Backbone interact. energy: -0.103 local terms energy: -122.218111 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -33.198 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: 256 Temperature: 0.900000 Total energy: -476.332411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.332411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.608274 (E_RNA) where: Base-Base interactions energy: -321.838 where: short stacking energy: -143.171 Base-Backbone interact. energy: -0.482 local terms energy: -155.288347 where: bonds (distance) C4'-P energy: -30.365 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -46.077 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: 10 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -477.537048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.537048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.558184 (E_RNA) where: Base-Base interactions energy: -333.957 where: short stacking energy: -138.161 Base-Backbone interact. energy: -0.236 local terms energy: -143.365176 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -39.659 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -454.618262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.618262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.823927 (E_RNA) where: Base-Base interactions energy: -301.549 where: short stacking energy: -147.675 Base-Backbone interact. energy: -0.742 local terms energy: -152.533393 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -46.429 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -439.028634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.028634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.127183 (E_RNA) where: Base-Base interactions energy: -297.638 where: short stacking energy: -138.473 Base-Backbone interact. energy: -0.006 local terms energy: -142.483073 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -40.085 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -431.690345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.690345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.896854 (E_RNA) where: Base-Base interactions energy: -291.042 where: short stacking energy: -141.423 Base-Backbone interact. energy: -0.312 local terms energy: -140.542622 where: bonds (distance) C4'-P energy: -28.489 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -38.944 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: 256 Temperature: 1.150000 Total energy: -440.978811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.978811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.289808 (E_RNA) where: Base-Base interactions energy: -309.718 where: short stacking energy: -143.428 Base-Backbone interact. energy: 1.002 local terms energy: -132.573249 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -43.082 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: 3 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -389.961544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.961544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.044983 (E_RNA) where: Base-Base interactions energy: -271.789 where: short stacking energy: -123.115 Base-Backbone interact. energy: -0.191 local terms energy: -118.064144 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -29.796 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -375.701611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.701611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.931197 (E_RNA) where: Base-Base interactions energy: -253.131 where: short stacking energy: -116.326 Base-Backbone interact. energy: -0.449 local terms energy: -122.351025 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -31.462 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: 9, replica: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -376.305043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.305043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.850726 (E_RNA) where: Base-Base interactions energy: -248.993 where: short stacking energy: -116.461 Base-Backbone interact. energy: -0.058 local terms energy: -131.799456 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -29.449 Dist. restrs. and SS energy: 4.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -338.828907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.828907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.861979 (E_RNA) where: Base-Base interactions energy: -226.891 where: short stacking energy: -95.524 Base-Backbone interact. energy: -0.517 local terms energy: -112.453594 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -22.138 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -26.818 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -475.581768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.581768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.713875 (E_RNA) where: Base-Base interactions energy: -327.675 where: short stacking energy: -150.647 Base-Backbone interact. energy: -0.005 local terms energy: -149.033549 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -43.459 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: 2, replica: 6 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -465.450907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.450907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.691514 (E_RNA) where: Base-Base interactions energy: -312.104 where: short stacking energy: -149.290 Base-Backbone interact. energy: -0.001 local terms energy: -154.586540 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -45.247 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -462.732749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.732749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.104316 (E_RNA) where: Base-Base interactions energy: -320.470 where: short stacking energy: -135.421 Base-Backbone interact. energy: -1.370 local terms energy: -141.263832 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -39.336 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: 4 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -440.072307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.072307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.682618 (E_RNA) where: Base-Base interactions energy: -302.538 where: short stacking energy: -136.354 Base-Backbone interact. energy: -0.147 local terms energy: -137.997693 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -40.926 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -440.424501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.424501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.146019 (E_RNA) where: Base-Base interactions energy: -311.327 where: short stacking energy: -136.329 Base-Backbone interact. energy: -0.268 local terms energy: -130.551387 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -22.026 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -41.318 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -409.124957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.124957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.513815 (E_RNA) where: Base-Base interactions energy: -270.868 where: short stacking energy: -127.978 Base-Backbone interact. energy: -0.011 local terms energy: -139.633953 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -41.402 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: 7, replica: 3 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -381.913125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.913125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.057913 (E_RNA) where: Base-Base interactions energy: -257.108 where: short stacking energy: -105.955 Base-Backbone interact. energy: -0.390 local terms energy: -124.560507 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -32.973 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: 257 Temperature: 1.250000 Total energy: -371.903312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.903312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.678733 (E_RNA) where: Base-Base interactions energy: -258.604 where: short stacking energy: -115.689 Base-Backbone interact. energy: -0.731 local terms energy: -117.343449 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -32.869 Dist. restrs. and SS energy: 4.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -369.204082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.204082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.744748 (E_RNA) where: Base-Base interactions energy: -246.267 where: short stacking energy: -113.889 Base-Backbone interact. energy: -0.306 local terms energy: -123.172128 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -30.160 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: 10, replica: 9 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -341.540549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.540549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.854615 (E_RNA) where: Base-Base interactions energy: -227.062 where: short stacking energy: -99.253 Base-Backbone interact. energy: -0.302 local terms energy: -114.490578 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -28.791 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: 2 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -472.875800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.875800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.921338 (E_RNA) where: Base-Base interactions energy: -329.782 where: short stacking energy: -144.217 Base-Backbone interact. energy: -0.173 local terms energy: -142.965902 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -40.253 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: 6 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -461.886624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.886624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.095501 (E_RNA) where: Base-Base interactions energy: -315.178 where: short stacking energy: -156.102 Base-Backbone interact. energy: -0.054 local terms energy: -146.863559 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -43.883 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -454.238140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.238140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.400144 (E_RNA) where: Base-Base interactions energy: -311.812 where: short stacking energy: -131.666 Base-Backbone interact. energy: 0.112 local terms energy: -142.700027 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -39.488 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: 10 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -460.760197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.760197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.203507 (E_RNA) where: Base-Base interactions energy: -321.800 where: short stacking energy: -139.711 Base-Backbone interact. energy: -0.797 local terms energy: -138.607081 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -41.794 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: 5, replica: 5 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -442.523973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.523973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.015118 (E_RNA) where: Base-Base interactions energy: -298.401 where: short stacking energy: -131.437 Base-Backbone interact. energy: -0.162 local terms energy: -145.451574 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -41.586 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -405.745528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.745528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.805027 (E_RNA) where: Base-Base interactions energy: -274.156 where: short stacking energy: -125.859 Base-Backbone interact. energy: -0.049 local terms energy: -131.599619 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -35.115 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: 8 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -367.938519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.938519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.188830 (E_RNA) where: Base-Base interactions energy: -253.023 where: short stacking energy: -121.542 Base-Backbone interact. energy: -1.054 local terms energy: -119.111546 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -33.737 Dist. restrs. and SS energy: 5.250 (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: 3 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -370.156118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.156118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.535193 (E_RNA) where: Base-Base interactions energy: -246.841 where: short stacking energy: -116.545 Base-Backbone interact. energy: -0.198 local terms energy: -123.495864 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -32.494 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -373.554392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.554392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.382364 (E_RNA) where: Base-Base interactions energy: -263.031 where: short stacking energy: -119.540 Base-Backbone interact. energy: -0.224 local terms energy: -111.127287 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -13.454 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -36.217 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: 1 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -365.645290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.645290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.152194 (E_RNA) where: Base-Base interactions energy: -248.291 where: short stacking energy: -118.587 Base-Backbone interact. energy: -1.015 local terms energy: -116.845569 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -22.208 flat angles P-C4'-P energy: -7.943 tors. eta vs tors. theta energy: -35.322 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -474.775284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.775284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.944610 (E_RNA) where: Base-Base interactions energy: -325.233 where: short stacking energy: -146.461 Base-Backbone interact. energy: 0.757 local terms energy: -150.468751 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -39.121 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -471.442183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.442183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.694261 (E_RNA) where: Base-Base interactions energy: -330.166 where: short stacking energy: -147.849 Base-Backbone interact. energy: -0.577 local terms energy: -140.951548 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -36.544 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -457.528393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.528393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.771796 (E_RNA) where: Base-Base interactions energy: -313.500 where: short stacking energy: -145.366 Base-Backbone interact. energy: -0.111 local terms energy: -144.160599 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -39.808 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -456.601082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.601082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.833323 (E_RNA) where: Base-Base interactions energy: -314.194 where: short stacking energy: -131.859 Base-Backbone interact. energy: -0.388 local terms energy: -142.251913 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -37.767 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: 5, replica: 5 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -421.234194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.234194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.677643 (E_RNA) where: Base-Base interactions energy: -291.359 where: short stacking energy: -127.681 Base-Backbone interact. energy: -0.335 local terms energy: -131.984487 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -41.424 Dist. restrs. and SS energy: 2.443 (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: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -417.304665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.304665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.450240 (E_RNA) where: Base-Base interactions energy: -292.487 where: short stacking energy: -134.991 Base-Backbone interact. energy: -0.022 local terms energy: -126.941502 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -44.455 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: 7, replica: 7 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -398.757308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.757308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.880252 (E_RNA) where: Base-Base interactions energy: -260.671 where: short stacking energy: -122.355 Base-Backbone interact. energy: -0.010 local terms energy: -138.199410 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -41.747 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: 8, replica: 9 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -373.968048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.968048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.179264 (E_RNA) where: Base-Base interactions energy: -248.485 where: short stacking energy: -114.809 Base-Backbone interact. energy: -0.272 local terms energy: -125.422072 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -35.513 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -373.621172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.621172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.637430 (E_RNA) where: Base-Base interactions energy: -257.793 where: short stacking energy: -121.151 Base-Backbone interact. energy: 0.672 local terms energy: -116.516781 where: bonds (distance) C4'-P energy: -15.139 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -34.786 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -356.130638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.130638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.443235 (E_RNA) where: Base-Base interactions energy: -235.350 where: short stacking energy: -110.417 Base-Backbone interact. energy: -0.490 local terms energy: -120.603168 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -32.549 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -477.724600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.724600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.938414 (E_RNA) where: Base-Base interactions energy: -331.823 where: short stacking energy: -144.338 Base-Backbone interact. energy: -0.115 local terms energy: -146.000241 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -40.301 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -464.970249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.970249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.975881 (E_RNA) where: Base-Base interactions energy: -307.441 where: short stacking energy: -151.458 Base-Backbone interact. energy: -0.581 local terms energy: -156.954002 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -31.845 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -44.001 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -464.097626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.097626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.184125 (E_RNA) where: Base-Base interactions energy: -325.062 where: short stacking energy: -143.099 Base-Backbone interact. energy: 0.206 local terms energy: -139.327201 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -41.227 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: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -440.270682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.270682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.352394 (E_RNA) where: Base-Base interactions energy: -294.424 where: short stacking energy: -140.412 Base-Backbone interact. energy: -0.018 local terms energy: -145.910470 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -43.413 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -419.766437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.766437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.072978 (E_RNA) where: Base-Base interactions energy: -293.083 where: short stacking energy: -121.811 Base-Backbone interact. energy: 1.356 local terms energy: -129.346058 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -40.346 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -420.339187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.339187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.713329 (E_RNA) where: Base-Base interactions energy: -288.788 where: short stacking energy: -125.448 Base-Backbone interact. energy: -0.344 local terms energy: -132.581607 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -40.052 Dist. restrs. and SS energy: 1.374 (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: 7 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -379.498674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.498674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.464634 (E_RNA) where: Base-Base interactions energy: -254.404 where: short stacking energy: -127.940 Base-Backbone interact. energy: -0.020 local terms energy: -126.041315 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -36.923 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -395.052985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.052985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.683700 (E_RNA) where: Base-Base interactions energy: -280.973 where: short stacking energy: -120.391 Base-Backbone interact. energy: -0.496 local terms energy: -114.214712 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -36.220 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: 9, replica: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -369.170926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.170926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.481209 (E_RNA) where: Base-Base interactions energy: -251.302 where: short stacking energy: -113.747 Base-Backbone interact. energy: -0.332 local terms energy: -117.847233 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -32.526 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: 10, replica: 3 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -347.831418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.831418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.428945 (E_RNA) where: Base-Base interactions energy: -235.338 where: short stacking energy: -104.354 Base-Backbone interact. energy: -0.125 local terms energy: -112.965962 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -24.003 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: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -481.576316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.576316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.678041 (E_RNA) where: Base-Base interactions energy: -329.244 where: short stacking energy: -150.528 Base-Backbone interact. energy: -0.448 local terms energy: -151.985910 where: bonds (distance) C4'-P energy: -32.488 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -40.268 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: 10 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -464.625312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.625312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.737976 (E_RNA) where: Base-Base interactions energy: -318.784 where: short stacking energy: -136.130 Base-Backbone interact. energy: -0.305 local terms energy: -145.649329 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -38.838 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -442.309352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.309352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.441372 (E_RNA) where: Base-Base interactions energy: -302.779 where: short stacking energy: -140.641 Base-Backbone interact. energy: -0.736 local terms energy: -138.926150 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -41.699 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: 5 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -419.036112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.036112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.804276 (E_RNA) where: Base-Base interactions energy: -271.680 where: short stacking energy: -138.004 Base-Backbone interact. energy: -0.522 local terms energy: -147.602435 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -41.304 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: 5, replica: 6 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -430.839104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.839104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.880444 (E_RNA) where: Base-Base interactions energy: -292.452 where: short stacking energy: -137.973 Base-Backbone interact. energy: 2.338 local terms energy: -140.766218 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -38.377 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -374.658081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.658081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.739879 (E_RNA) where: Base-Base interactions energy: -265.119 where: short stacking energy: -121.841 Base-Backbone interact. energy: -0.149 local terms energy: -109.472060 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -33.225 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -405.476045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.476045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.650280 (E_RNA) where: Base-Base interactions energy: -273.066 where: short stacking energy: -108.484 Base-Backbone interact. energy: -1.096 local terms energy: -131.488509 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -33.304 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -377.655139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.655139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.090833 (E_RNA) where: Base-Base interactions energy: -253.533 where: short stacking energy: -127.081 Base-Backbone interact. energy: 0.551 local terms energy: -125.108746 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -34.821 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -369.581831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.581831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.892373 (E_RNA) where: Base-Base interactions energy: -258.609 where: short stacking energy: -109.865 Base-Backbone interact. energy: -0.409 local terms energy: -110.874388 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -29.408 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -339.945386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.945386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.214280 (E_RNA) where: Base-Base interactions energy: -225.743 where: short stacking energy: -96.048 Base-Backbone interact. energy: -0.841 local terms energy: -113.630586 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -21.344 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -28.058 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -483.775335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.775335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.854803 (E_RNA) where: Base-Base interactions energy: -330.809 where: short stacking energy: -150.108 Base-Backbone interact. energy: -0.768 local terms energy: -152.278028 where: bonds (distance) C4'-P energy: -31.185 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -39.178 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -474.541542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.541542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.555381 (E_RNA) where: Base-Base interactions energy: -327.727 where: short stacking energy: -139.222 Base-Backbone interact. energy: -0.434 local terms energy: -146.394320 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -40.855 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -454.349777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.349777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.369915 (E_RNA) where: Base-Base interactions energy: -312.349 where: short stacking energy: -149.793 Base-Backbone interact. energy: -0.069 local terms energy: -141.952532 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -43.797 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -432.698403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.698403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.946181 (E_RNA) where: Base-Base interactions energy: -290.157 where: short stacking energy: -140.249 Base-Backbone interact. energy: -0.077 local terms energy: -142.712080 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -41.985 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -431.212995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.212995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.246132 (E_RNA) where: Base-Base interactions energy: -296.841 where: short stacking energy: -127.902 Base-Backbone interact. energy: -0.511 local terms energy: -133.893685 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -39.471 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -388.767557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.767557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.184100 (E_RNA) where: Base-Base interactions energy: -257.273 where: short stacking energy: -116.544 Base-Backbone interact. energy: -0.395 local terms energy: -131.516529 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -38.564 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -377.256334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.256334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.341812 (E_RNA) where: Base-Base interactions energy: -267.176 where: short stacking energy: -113.686 Base-Backbone interact. energy: 0.174 local terms energy: -110.339816 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -29.993 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -382.225305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.225305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.698731 (E_RNA) where: Base-Base interactions energy: -255.064 where: short stacking energy: -109.710 Base-Backbone interact. energy: -0.421 local terms energy: -127.213876 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -35.078 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: 9, replica: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -375.452500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.452500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.107340 (E_RNA) where: Base-Base interactions energy: -249.420 where: short stacking energy: -105.408 Base-Backbone interact. energy: -0.135 local terms energy: -126.552566 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -32.617 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: 10, replica: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -345.743199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.743199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.816916 (E_RNA) where: Base-Base interactions energy: -227.212 where: short stacking energy: -100.206 Base-Backbone interact. energy: 1.408 local terms energy: -120.012853 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -23.418 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -27.473 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -476.624604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.624604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.727079 (E_RNA) where: Base-Base interactions energy: -331.685 where: short stacking energy: -140.803 Base-Backbone interact. energy: -0.356 local terms energy: -144.685249 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -39.560 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: 4 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -477.370730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.370730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.543978 (E_RNA) where: Base-Base interactions energy: -334.078 where: short stacking energy: -144.079 Base-Backbone interact. energy: 0.800 local terms energy: -144.265943 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -40.060 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: 2 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -439.796163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.796163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.247251 (E_RNA) where: Base-Base interactions energy: -299.595 where: short stacking energy: -139.314 Base-Backbone interact. energy: -0.004 local terms energy: -140.648332 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -43.248 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -444.982317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.982317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.178346 (E_RNA) where: Base-Base interactions energy: -301.356 where: short stacking energy: -125.966 Base-Backbone interact. energy: -0.305 local terms energy: -143.517251 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -39.104 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -420.101035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.101035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.365884 (E_RNA) where: Base-Base interactions energy: -279.986 where: short stacking energy: -129.724 Base-Backbone interact. energy: 1.883 local terms energy: -142.262146 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -32.019 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -40.691 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: 8 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -397.770582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.770582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.407916 (E_RNA) where: Base-Base interactions energy: -274.755 where: short stacking energy: -122.784 Base-Backbone interact. energy: -0.085 local terms energy: -123.568774 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -37.235 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: 7 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -397.916818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.916818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.100042 (E_RNA) where: Base-Base interactions energy: -268.557 where: short stacking energy: -130.790 Base-Backbone interact. energy: -0.375 local terms energy: -131.167880 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -34.174 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -374.870050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.870050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.232382 (E_RNA) where: Base-Base interactions energy: -254.047 where: short stacking energy: -111.404 Base-Backbone interact. energy: -0.248 local terms energy: -122.937095 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -20.290 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -29.558 Dist. restrs. and SS energy: 2.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -353.477647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.477647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.578653 (E_RNA) where: Base-Base interactions energy: -243.756 where: short stacking energy: -117.725 Base-Backbone interact. energy: -0.176 local terms energy: -109.647364 where: bonds (distance) C4'-P energy: -14.646 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -30.019 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: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -341.141799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.141799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.850659 (E_RNA) where: Base-Base interactions energy: -233.009 where: short stacking energy: -107.377 Base-Backbone interact. energy: 0.194 local terms energy: -109.035777 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -28.593 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: 1, replica: 10 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -484.376489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.376489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.414280 (E_RNA) where: Base-Base interactions energy: -332.441 where: short stacking energy: -145.024 Base-Backbone interact. energy: -0.315 local terms energy: -151.658613 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -42.481 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -475.843953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.843953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.546579 (E_RNA) where: Base-Base interactions energy: -324.230 where: short stacking energy: -141.872 Base-Backbone interact. energy: -0.532 local terms energy: -151.784651 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -40.539 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: 3, replica: 6 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -455.092769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.092769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.285041 (E_RNA) where: Base-Base interactions energy: -307.286 where: short stacking energy: -138.920 Base-Backbone interact. energy: -0.843 local terms energy: -147.156728 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -40.598 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: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -445.160420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.160420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.715181 (E_RNA) where: Base-Base interactions energy: -305.752 where: short stacking energy: -143.948 Base-Backbone interact. energy: -0.639 local terms energy: -139.323969 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -46.604 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: 5, replica: 5 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -414.523799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.523799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.986058 (E_RNA) where: Base-Base interactions energy: -281.976 where: short stacking energy: -129.901 Base-Backbone interact. energy: -0.536 local terms energy: -132.473809 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -34.944 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -417.968678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.968678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.132632 (E_RNA) where: Base-Base interactions energy: -287.085 where: short stacking energy: -133.189 Base-Backbone interact. energy: -0.275 local terms energy: -130.772914 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -39.862 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: 9 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -371.585627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.585627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.752490 (E_RNA) where: Base-Base interactions energy: -244.949 where: short stacking energy: -114.688 Base-Backbone interact. energy: -0.168 local terms energy: -126.635706 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -36.765 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: 8, replica: 7 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -367.950706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.950706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.078563 (E_RNA) where: Base-Base interactions energy: -246.807 where: short stacking energy: -112.462 Base-Backbone interact. energy: -0.078 local terms energy: -122.193095 where: bonds (distance) C4'-P energy: -15.147 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -38.268 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: 9, replica: 1 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -345.277510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.277510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.462503 (E_RNA) where: Base-Base interactions energy: -229.108 where: short stacking energy: -100.791 Base-Backbone interact. energy: -0.608 local terms energy: -115.746656 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -27.062 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -358.544158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.544158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.055368 (E_RNA) where: Base-Base interactions energy: -241.365 where: short stacking energy: -118.945 Base-Backbone interact. energy: -0.277 local terms energy: -117.413255 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -33.221 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: 1, replica: 10 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -482.877411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.877411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.928613 (E_RNA) where: Base-Base interactions energy: -336.281 where: short stacking energy: -144.424 Base-Backbone interact. energy: -0.105 local terms energy: -146.542349 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -41.317 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -475.937680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.937680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.232402 (E_RNA) where: Base-Base interactions energy: -329.984 where: short stacking energy: -143.438 Base-Backbone interact. energy: -0.947 local terms energy: -145.301386 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -43.658 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: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -446.375353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.375353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.493140 (E_RNA) where: Base-Base interactions energy: -300.734 where: short stacking energy: -142.912 Base-Backbone interact. energy: 0.801 local terms energy: -146.559386 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -42.092 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: 2 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -447.742762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.742762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.027122 (E_RNA) where: Base-Base interactions energy: -308.845 where: short stacking energy: -143.810 Base-Backbone interact. energy: -0.046 local terms energy: -139.136503 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -43.148 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: 5 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -430.036921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.036921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.573591 (E_RNA) where: Base-Base interactions energy: -283.703 where: short stacking energy: -129.338 Base-Backbone interact. energy: -0.356 local terms energy: -146.515020 where: bonds (distance) C4'-P energy: -30.894 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -39.903 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: 6, replica: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -417.933006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.933006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.149975 (E_RNA) where: Base-Base interactions energy: -279.965 where: short stacking energy: -133.041 Base-Backbone interact. energy: -0.769 local terms energy: -137.415568 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -43.977 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: 9 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -379.948253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.948253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.521123 (E_RNA) where: Base-Base interactions energy: -259.171 where: short stacking energy: -113.299 Base-Backbone interact. energy: -0.040 local terms energy: -121.310757 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -15.444 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -36.067 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: 8, replica: 1 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -401.948022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.948022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.989472 (E_RNA) where: Base-Base interactions energy: -285.994 where: short stacking energy: -111.824 Base-Backbone interact. energy: -0.306 local terms energy: -115.689642 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -13.751 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -33.580 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -350.153851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.153851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.424581 (E_RNA) where: Base-Base interactions energy: -228.405 where: short stacking energy: -114.472 Base-Backbone interact. energy: -0.859 local terms energy: -121.160271 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -35.996 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -346.427253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.427253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.282548 (E_RNA) where: Base-Base interactions energy: -246.703 where: short stacking energy: -106.813 Base-Backbone interact. energy: 1.040 local terms energy: -102.620260 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -28.945 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: 1, replica: 4 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -473.790613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.790613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.940185 (E_RNA) where: Base-Base interactions energy: -329.787 where: short stacking energy: -143.118 Base-Backbone interact. energy: -0.412 local terms energy: -143.741987 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -40.538 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -472.903212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.903212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.163783 (E_RNA) where: Base-Base interactions energy: -321.361 where: short stacking energy: -139.493 Base-Backbone interact. energy: -0.108 local terms energy: -151.694712 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -40.357 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -443.798064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.798064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.887760 (E_RNA) where: Base-Base interactions energy: -308.927 where: short stacking energy: -134.525 Base-Backbone interact. energy: -0.101 local terms energy: -134.859983 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -41.862 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: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -444.620988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.620988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.826098 (E_RNA) where: Base-Base interactions energy: -295.515 where: short stacking energy: -132.615 Base-Backbone interact. energy: -0.166 local terms energy: -149.144486 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -41.801 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: 5 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -431.937528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.937528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.298104 (E_RNA) where: Base-Base interactions energy: -289.017 where: short stacking energy: -135.850 Base-Backbone interact. energy: -0.710 local terms energy: -142.571744 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -40.995 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: 8 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -406.889891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.889891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.525364 (E_RNA) where: Base-Base interactions energy: -287.263 where: short stacking energy: -131.028 Base-Backbone interact. energy: -0.010 local terms energy: -121.251940 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -21.161 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -38.823 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: 9 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -404.437258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.437258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.627013 (E_RNA) where: Base-Base interactions energy: -273.997 where: short stacking energy: -126.444 Base-Backbone interact. energy: -0.185 local terms energy: -132.444977 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -40.397 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: 8, replica: 1 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -399.030823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.030823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.209117 (E_RNA) where: Base-Base interactions energy: -270.402 where: short stacking energy: -132.764 Base-Backbone interact. energy: -0.257 local terms energy: -128.550123 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -36.304 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -365.778487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.778487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.776650 (E_RNA) where: Base-Base interactions energy: -249.852 where: short stacking energy: -109.023 Base-Backbone interact. energy: -0.133 local terms energy: -116.791577 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -36.126 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: 7 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -340.562929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.562929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.585917 (E_RNA) where: Base-Base interactions energy: -224.688 where: short stacking energy: -105.286 Base-Backbone interact. energy: -0.263 local terms energy: -116.634188 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -28.785 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -479.520522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.520522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.667197 (E_RNA) where: Base-Base interactions energy: -337.128 where: short stacking energy: -147.482 Base-Backbone interact. energy: -0.100 local terms energy: -142.439139 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -42.417 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -484.778480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.778480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.784618 (E_RNA) where: Base-Base interactions energy: -336.497 where: short stacking energy: -144.438 Base-Backbone interact. energy: 1.338 local terms energy: -149.625696 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -39.614 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -447.819222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.819222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.858297 (E_RNA) where: Base-Base interactions energy: -309.529 where: short stacking energy: -132.673 Base-Backbone interact. energy: -0.750 local terms energy: -137.579815 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -38.609 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -448.083994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.083994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.213574 (E_RNA) where: Base-Base interactions energy: -303.156 where: short stacking energy: -145.056 Base-Backbone interact. energy: -0.007 local terms energy: -145.050667 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -44.306 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -421.724263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.724263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.906775 (E_RNA) where: Base-Base interactions energy: -294.241 where: short stacking energy: -124.307 Base-Backbone interact. energy: -0.326 local terms energy: -129.340028 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -35.963 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -388.313830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.313830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.470726 (E_RNA) where: Base-Base interactions energy: -261.553 where: short stacking energy: -120.528 Base-Backbone interact. energy: -0.219 local terms energy: -126.698784 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -32.532 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: 7, replica: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -419.165131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.165131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.496048 (E_RNA) where: Base-Base interactions energy: -291.025 where: short stacking energy: -128.394 Base-Backbone interact. energy: -0.263 local terms energy: -128.208158 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -40.759 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -406.633214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.633214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.224683 (E_RNA) where: Base-Base interactions energy: -274.565 where: short stacking energy: -129.377 Base-Backbone interact. energy: -0.011 local terms energy: -134.648721 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -40.452 Dist. restrs. and SS energy: 2.591 (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: 3 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -387.304534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.304534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.079164 (E_RNA) where: Base-Base interactions energy: -261.773 where: short stacking energy: -124.381 Base-Backbone interact. energy: -0.226 local terms energy: -127.079948 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -32.674 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -361.792230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.792230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.738266 (E_RNA) where: Base-Base interactions energy: -233.399 where: short stacking energy: -101.035 Base-Backbone interact. energy: -0.778 local terms energy: -128.561939 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -28.437 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: 10 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -480.200997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.200997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.285976 (E_RNA) where: Base-Base interactions energy: -331.351 where: short stacking energy: -142.824 Base-Backbone interact. energy: -0.442 local terms energy: -148.492984 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -40.588 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -480.844233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.844233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.210535 (E_RNA) where: Base-Base interactions energy: -337.507 where: short stacking energy: -145.459 Base-Backbone interact. energy: -0.196 local terms energy: -143.507591 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -38.743 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -441.531435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.531435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.921039 (E_RNA) where: Base-Base interactions energy: -307.210 where: short stacking energy: -140.726 Base-Backbone interact. energy: -0.501 local terms energy: -134.209556 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -41.795 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -449.842121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.842121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.130595 (E_RNA) where: Base-Base interactions energy: -301.755 where: short stacking energy: -147.304 Base-Backbone interact. energy: -0.011 local terms energy: -148.364417 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -41.218 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: 6 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -432.063198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.063198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.285555 (E_RNA) where: Base-Base interactions energy: -306.309 where: short stacking energy: -134.314 Base-Backbone interact. energy: -0.165 local terms energy: -127.811627 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -35.752 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: 6, replica: 8 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -383.000786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.000786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.424619 (E_RNA) where: Base-Base interactions energy: -261.585 where: short stacking energy: -119.635 Base-Backbone interact. energy: 1.054 local terms energy: -122.893420 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -35.770 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -418.792384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.792384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.084995 (E_RNA) where: Base-Base interactions energy: -299.313 where: short stacking energy: -129.881 Base-Backbone interact. energy: 0.422 local terms energy: -121.193385 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -17.311 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -42.374 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -395.398919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.398919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.621108 (E_RNA) where: Base-Base interactions energy: -264.759 where: short stacking energy: -116.542 Base-Backbone interact. energy: -0.402 local terms energy: -130.460172 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -39.548 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: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -359.421212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.421212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.508582 (E_RNA) where: Base-Base interactions energy: -244.108 where: short stacking energy: -110.090 Base-Backbone interact. energy: 0.224 local terms energy: -115.624914 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -32.330 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -323.848938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.848938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.865225 (E_RNA) where: Base-Base interactions energy: -219.823 where: short stacking energy: -94.427 Base-Backbone interact. energy: -0.531 local terms energy: -104.511531 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -5.935 tors. eta vs tors. theta energy: -31.678 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -475.062688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.062688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.094683 (E_RNA) where: Base-Base interactions energy: -326.768 where: short stacking energy: -138.358 Base-Backbone interact. energy: -0.431 local terms energy: -147.895949 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -39.788 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -472.158340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.158340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.339274 (E_RNA) where: Base-Base interactions energy: -328.041 where: short stacking energy: -137.250 Base-Backbone interact. energy: 0.066 local terms energy: -144.364060 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -39.741 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: 5 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -449.014856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.014856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.190137 (E_RNA) where: Base-Base interactions energy: -297.000 where: short stacking energy: -144.876 Base-Backbone interact. energy: -0.245 local terms energy: -151.945566 where: bonds (distance) C4'-P energy: -30.455 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -41.782 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: 4, replica: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -436.657514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.657514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.691067 (E_RNA) where: Base-Base interactions energy: -293.630 where: short stacking energy: -121.169 Base-Backbone interact. energy: -0.685 local terms energy: -142.375405 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -36.395 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -428.498512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.498512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.714396 (E_RNA) where: Base-Base interactions energy: -283.475 where: short stacking energy: -136.473 Base-Backbone interact. energy: -0.032 local terms energy: -145.207347 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -44.000 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -434.582751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.582751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.777137 (E_RNA) where: Base-Base interactions energy: -292.573 where: short stacking energy: -134.030 Base-Backbone interact. energy: -0.144 local terms energy: -143.060027 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -44.512 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: 7, replica: 8 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -403.410597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.410597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.567396 (E_RNA) where: Base-Base interactions energy: -273.679 where: short stacking energy: -126.059 Base-Backbone interact. energy: -0.064 local terms energy: -129.824180 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -42.832 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -410.029980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.029980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.656409 (E_RNA) where: Base-Base interactions energy: -277.175 where: short stacking energy: -128.653 Base-Backbone interact. energy: -0.293 local terms energy: -133.188556 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -43.543 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: 9, replica: 3 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -357.417112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.417112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.815767 (E_RNA) where: Base-Base interactions energy: -237.477 where: short stacking energy: -112.989 Base-Backbone interact. energy: -0.715 local terms energy: -119.624298 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -28.858 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -332.695157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.695157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.484030 (E_RNA) where: Base-Base interactions energy: -232.016 where: short stacking energy: -99.042 Base-Backbone interact. energy: -0.389 local terms energy: -101.078581 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -21.013 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -29.908 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: 4 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -481.627625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.627625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.762617 (E_RNA) where: Base-Base interactions energy: -322.092 where: short stacking energy: -136.420 Base-Backbone interact. energy: -0.997 local terms energy: -158.673517 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -43.976 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -465.062268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.062268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.812996 (E_RNA) where: Base-Base interactions energy: -309.236 where: short stacking energy: -150.592 Base-Backbone interact. energy: 0.115 local terms energy: -156.691194 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -43.067 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: 3, replica: 5 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -452.349681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.349681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.590836 (E_RNA) where: Base-Base interactions energy: -309.139 where: short stacking energy: -143.938 Base-Backbone interact. energy: -0.178 local terms energy: -143.274641 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -40.258 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -443.870803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.870803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.277051 (E_RNA) where: Base-Base interactions energy: -301.085 where: short stacking energy: -130.148 Base-Backbone interact. energy: -0.030 local terms energy: -143.161531 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -38.193 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -430.372058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.372058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.603384 (E_RNA) where: Base-Base interactions energy: -303.615 where: short stacking energy: -124.834 Base-Backbone interact. energy: -0.061 local terms energy: -126.927021 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -33.700 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: 9 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -411.865532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.865532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.260063 (E_RNA) where: Base-Base interactions energy: -296.268 where: short stacking energy: -125.228 Base-Backbone interact. energy: -0.194 local terms energy: -116.798440 where: bonds (distance) C4'-P energy: -27.367 bonds (distance) P-C4' energy: -12.050 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -37.812 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -372.010178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.010178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.122376 (E_RNA) where: Base-Base interactions energy: -247.752 where: short stacking energy: -115.931 Base-Backbone interact. energy: -0.017 local terms energy: -124.353639 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -32.217 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -373.444446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.444446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.697140 (E_RNA) where: Base-Base interactions energy: -244.280 where: short stacking energy: -117.283 Base-Backbone interact. energy: -0.546 local terms energy: -131.871404 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -41.057 Dist. restrs. and SS energy: 3.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -352.344731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.344731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.927011 (E_RNA) where: Base-Base interactions energy: -247.657 where: short stacking energy: -112.431 Base-Backbone interact. energy: -0.262 local terms energy: -105.008351 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -15.560 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -33.104 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: 10, replica: 7 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -341.525862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.525862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.804632 (E_RNA) where: Base-Base interactions energy: -242.402 where: short stacking energy: -108.659 Base-Backbone interact. energy: -0.929 local terms energy: -98.473941 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -9.960 tors. eta vs tors. theta energy: -28.311 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -477.250238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.250238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.331531 (E_RNA) where: Base-Base interactions energy: -321.552 where: short stacking energy: -140.576 Base-Backbone interact. energy: -0.648 local terms energy: -155.130879 where: bonds (distance) C4'-P energy: -30.584 bonds (distance) P-C4' energy: -33.064 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -40.289 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: 271 Temperature: 0.950000 Total energy: -463.447906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.447906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.976330 (E_RNA) where: Base-Base interactions energy: -314.545 where: short stacking energy: -143.221 Base-Backbone interact. energy: 0.764 local terms energy: -150.195409 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -42.810 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: 3, replica: 5 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -443.485107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.485107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.553151 (E_RNA) where: Base-Base interactions energy: -305.579 where: short stacking energy: -137.931 Base-Backbone interact. energy: -0.009 local terms energy: -137.964443 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -39.454 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: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -452.656641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.656641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.110837 (E_RNA) where: Base-Base interactions energy: -317.390 where: short stacking energy: -135.569 Base-Backbone interact. energy: -0.825 local terms energy: -134.896065 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -38.764 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: 5, replica: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -425.955418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.955418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.304626 (E_RNA) where: Base-Base interactions energy: -290.635 where: short stacking energy: -126.413 Base-Backbone interact. energy: -0.024 local terms energy: -135.645838 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -42.002 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -418.913080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.913080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.452267 (E_RNA) where: Base-Base interactions energy: -289.412 where: short stacking energy: -128.958 Base-Backbone interact. energy: -0.773 local terms energy: -131.267564 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -37.991 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -374.047075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.047075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.237456 (E_RNA) where: Base-Base interactions energy: -254.328 where: short stacking energy: -116.743 Base-Backbone interact. energy: 0.069 local terms energy: -119.977996 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -33.981 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: 8 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -371.035446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.035446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.740492 (E_RNA) where: Base-Base interactions energy: -252.322 where: short stacking energy: -120.935 Base-Backbone interact. energy: -0.691 local terms energy: -118.727280 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -31.344 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -336.079010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.079010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.289706 (E_RNA) where: Base-Base interactions energy: -221.951 where: short stacking energy: -99.404 Base-Backbone interact. energy: -0.164 local terms energy: -114.173916 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -28.975 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -343.651832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.651832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.448888 (E_RNA) where: Base-Base interactions energy: -228.608 where: short stacking energy: -105.106 Base-Backbone interact. energy: -0.283 local terms energy: -116.557174 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -28.667 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -472.480226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.480226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.527850 (E_RNA) where: Base-Base interactions energy: -328.041 where: short stacking energy: -141.382 Base-Backbone interact. energy: -1.465 local terms energy: -143.022104 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -39.742 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -464.189148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.189148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.368305 (E_RNA) where: Base-Base interactions energy: -315.767 where: short stacking energy: -147.109 Base-Backbone interact. energy: -0.429 local terms energy: -148.172802 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -44.528 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: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -466.475041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.475041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.677456 (E_RNA) where: Base-Base interactions energy: -316.581 where: short stacking energy: -138.940 Base-Backbone interact. energy: -0.425 local terms energy: -149.671576 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -40.765 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: 4, replica: 5 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -445.416579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.416579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.823581 (E_RNA) where: Base-Base interactions energy: -311.251 where: short stacking energy: -142.506 Base-Backbone interact. energy: -0.649 local terms energy: -133.923443 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -43.657 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -423.184975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.184975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.660361 (E_RNA) where: Base-Base interactions energy: -282.581 where: short stacking energy: -140.856 Base-Backbone interact. energy: -0.101 local terms energy: -141.978491 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -41.918 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: 6, replica: 2 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -418.802661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.802661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.454430 (E_RNA) where: Base-Base interactions energy: -285.883 where: short stacking energy: -127.249 Base-Backbone interact. energy: -1.030 local terms energy: -132.541449 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -39.182 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -364.317855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.317855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.268284 (E_RNA) where: Base-Base interactions energy: -267.549 where: short stacking energy: -123.350 Base-Backbone interact. energy: -0.285 local terms energy: -97.434609 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -16.251 flat angles C4'-P-C4' energy: -23.462 flat angles P-C4'-P energy: -5.794 tors. eta vs tors. theta energy: -30.335 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -366.282962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.282962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.421547 (E_RNA) where: Base-Base interactions energy: -229.673 where: short stacking energy: -110.195 Base-Backbone interact. energy: -0.145 local terms energy: -136.603555 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -37.331 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -350.056592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.056592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.298983 (E_RNA) where: Base-Base interactions energy: -239.414 where: short stacking energy: -109.524 Base-Backbone interact. energy: -0.241 local terms energy: -110.643712 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -17.099 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -31.661 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: 10, replica: 3 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -340.983925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.983925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.301067 (E_RNA) where: Base-Base interactions energy: -228.273 where: short stacking energy: -105.543 Base-Backbone interact. energy: 1.532 local terms energy: -114.560618 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -27.724 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -480.044928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.044928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.355981 (E_RNA) where: Base-Base interactions energy: -322.013 where: short stacking energy: -137.151 Base-Backbone interact. energy: -1.464 local terms energy: -156.878818 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -39.873 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: 2, replica: 10 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -473.138074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.138074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.499326 (E_RNA) where: Base-Base interactions energy: -321.460 where: short stacking energy: -151.220 Base-Backbone interact. energy: -0.002 local terms energy: -152.036859 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -44.266 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: 273 Temperature: 1.000000 Total energy: -450.409684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.409684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.666623 (E_RNA) where: Base-Base interactions energy: -305.317 where: short stacking energy: -139.290 Base-Backbone interact. energy: -0.811 local terms energy: -144.538503 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -39.775 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -450.394766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.394766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.506292 (E_RNA) where: Base-Base interactions energy: -306.564 where: short stacking energy: -144.637 Base-Backbone interact. energy: -0.253 local terms energy: -143.689464 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -42.746 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -430.767647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.767647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.340268 (E_RNA) where: Base-Base interactions energy: -301.002 where: short stacking energy: -133.342 Base-Backbone interact. energy: -0.176 local terms energy: -131.162055 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -41.027 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -419.743139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.743139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.997214 (E_RNA) where: Base-Base interactions energy: -295.431 where: short stacking energy: -130.262 Base-Backbone interact. energy: -0.437 local terms energy: -124.129523 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -35.905 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -377.003859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.003859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.251010 (E_RNA) where: Base-Base interactions energy: -255.360 where: short stacking energy: -120.811 Base-Backbone interact. energy: -0.162 local terms energy: -121.729574 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -33.678 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: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -373.610449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.610449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.850458 (E_RNA) where: Base-Base interactions energy: -247.751 where: short stacking energy: -104.125 Base-Backbone interact. energy: -0.272 local terms energy: -127.827762 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -34.520 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -370.068393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.068393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.283027 (E_RNA) where: Base-Base interactions energy: -256.793 where: short stacking energy: -112.998 Base-Backbone interact. energy: -0.221 local terms energy: -113.269146 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -31.182 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -370.643396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.643396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.210665 (E_RNA) where: Base-Base interactions energy: -251.509 where: short stacking energy: -115.918 Base-Backbone interact. energy: -0.445 local terms energy: -119.256697 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -31.923 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: 1, replica: 10 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -469.380071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.380071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.487848 (E_RNA) where: Base-Base interactions energy: -318.346 where: short stacking energy: -151.530 Base-Backbone interact. energy: 0.020 local terms energy: -151.161550 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -47.038 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: 4 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -471.090442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.090442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.163020 (E_RNA) where: Base-Base interactions energy: -325.467 where: short stacking energy: -138.051 Base-Backbone interact. energy: -0.739 local terms energy: -144.957232 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -32.467 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -42.169 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: 5 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -455.606107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.606107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.923546 (E_RNA) where: Base-Base interactions energy: -304.224 where: short stacking energy: -144.848 Base-Backbone interact. energy: -0.413 local terms energy: -151.286447 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -44.904 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: 6 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -453.480935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.480935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.767134 (E_RNA) where: Base-Base interactions energy: -307.237 where: short stacking energy: -144.963 Base-Backbone interact. energy: -0.303 local terms energy: -146.227329 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -42.354 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -449.186871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.186871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.569616 (E_RNA) where: Base-Base interactions energy: -295.657 where: short stacking energy: -141.633 Base-Backbone interact. energy: -0.752 local terms energy: -153.160782 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -44.591 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -414.249920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.249920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.294402 (E_RNA) where: Base-Base interactions energy: -291.656 where: short stacking energy: -124.083 Base-Backbone interact. energy: -0.328 local terms energy: -122.311094 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -34.353 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -413.196061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.196061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.244180 (E_RNA) where: Base-Base interactions energy: -287.740 where: short stacking energy: -132.296 Base-Backbone interact. energy: -0.034 local terms energy: -125.469860 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -34.581 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -369.138457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.138457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.223529 (E_RNA) where: Base-Base interactions energy: -244.437 where: short stacking energy: -106.190 Base-Backbone interact. energy: -0.608 local terms energy: -124.178711 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -30.891 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -393.242343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.242343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.751279 (E_RNA) where: Base-Base interactions energy: -268.929 where: short stacking energy: -114.943 Base-Backbone interact. energy: -0.544 local terms energy: -124.279214 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -34.433 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: 3 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -353.548221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.548221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.809692 (E_RNA) where: Base-Base interactions energy: -240.734 where: short stacking energy: -114.369 Base-Backbone interact. energy: -0.978 local terms energy: -112.097048 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -16.925 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -32.984 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -464.514934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.514934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.699054 (E_RNA) where: Base-Base interactions energy: -304.479 where: short stacking energy: -148.362 Base-Backbone interact. energy: 0.236 local terms energy: -160.455597 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -44.839 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -460.609680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.609680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.632895 (E_RNA) where: Base-Base interactions energy: -307.592 where: short stacking energy: -142.456 Base-Backbone interact. energy: -0.154 local terms energy: -152.886994 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -45.314 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -453.228684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.228684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.324917 (E_RNA) where: Base-Base interactions energy: -313.299 where: short stacking energy: -131.253 Base-Backbone interact. energy: -0.237 local terms energy: -139.788157 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -36.535 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: 2 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -441.484309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.484309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.615678 (E_RNA) where: Base-Base interactions energy: -303.874 where: short stacking energy: -139.485 Base-Backbone interact. energy: -0.413 local terms energy: -137.328212 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -44.839 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -446.563973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.563973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.777658 (E_RNA) where: Base-Base interactions energy: -305.984 where: short stacking energy: -134.845 Base-Backbone interact. energy: -0.529 local terms energy: -140.264825 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -38.220 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -426.299671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.299671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.096960 (E_RNA) where: Base-Base interactions energy: -287.945 where: short stacking energy: -131.502 Base-Backbone interact. energy: 0.257 local terms energy: -139.408900 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -38.283 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: 7, replica: 7 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -386.752751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.752751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.016003 (E_RNA) where: Base-Base interactions energy: -259.651 where: short stacking energy: -125.247 Base-Backbone interact. energy: -0.240 local terms energy: -127.124626 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -35.297 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -367.073320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.073320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.200623 (E_RNA) where: Base-Base interactions energy: -239.387 where: short stacking energy: -105.261 Base-Backbone interact. energy: -0.609 local terms energy: -127.204176 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -35.918 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -357.006498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.006498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.236868 (E_RNA) where: Base-Base interactions energy: -240.992 where: short stacking energy: -112.475 Base-Backbone interact. energy: -0.222 local terms energy: -116.023571 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -33.557 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -354.179835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.179835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.882673 (E_RNA) where: Base-Base interactions energy: -240.181 where: short stacking energy: -106.827 Base-Backbone interact. energy: -0.118 local terms energy: -114.583110 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -30.218 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: 1, replica: 10 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -459.485565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.485565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.697483 (E_RNA) where: Base-Base interactions energy: -309.290 where: short stacking energy: -155.921 Base-Backbone interact. energy: -0.293 local terms energy: -150.114651 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -44.648 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: 2, replica: 5 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -461.509044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.509044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.531503 (E_RNA) where: Base-Base interactions energy: -315.127 where: short stacking energy: -149.036 Base-Backbone interact. energy: -0.366 local terms energy: -146.037708 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -45.178 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -460.156116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.156116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.302186 (E_RNA) where: Base-Base interactions energy: -309.550 where: short stacking energy: -135.580 Base-Backbone interact. energy: -0.121 local terms energy: -150.631478 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -41.615 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -458.097216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.097216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.245066 (E_RNA) where: Base-Base interactions energy: -308.411 where: short stacking energy: -151.928 Base-Backbone interact. energy: -0.052 local terms energy: -149.782146 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -44.986 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: 5, replica: 6 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -429.304776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.304776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.775139 (E_RNA) where: Base-Base interactions energy: -301.365 where: short stacking energy: -132.854 Base-Backbone interact. energy: -0.533 local terms energy: -127.876950 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -36.944 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: 6, replica: 9 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -431.460548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.460548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.848872 (E_RNA) where: Base-Base interactions energy: -292.423 where: short stacking energy: -137.189 Base-Backbone interact. energy: -0.022 local terms energy: -139.403942 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -41.651 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: 7, replica: 7 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -421.861888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.861888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.174848 (E_RNA) where: Base-Base interactions energy: -298.095 where: short stacking energy: -136.858 Base-Backbone interact. energy: -0.190 local terms energy: -123.889725 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -39.862 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: 8, replica: 1 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -365.118807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.118807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.246355 (E_RNA) where: Base-Base interactions energy: -234.629 where: short stacking energy: -97.328 Base-Backbone interact. energy: -0.172 local terms energy: -130.445145 where: bonds (distance) C4'-P energy: -29.429 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -32.307 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: 9, replica: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -353.284569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.284569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.551012 (E_RNA) where: Base-Base interactions energy: -237.729 where: short stacking energy: -119.998 Base-Backbone interact. energy: -0.120 local terms energy: -115.702146 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -32.737 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: 3 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -354.262335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.262335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.572037 (E_RNA) where: Base-Base interactions energy: -240.795 where: short stacking energy: -117.939 Base-Backbone interact. energy: -0.153 local terms energy: -113.623887 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -16.937 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -32.543 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -467.826371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.826371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.109492 (E_RNA) where: Base-Base interactions energy: -312.585 where: short stacking energy: -153.445 Base-Backbone interact. energy: -0.635 local terms energy: -154.889442 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -46.526 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: 2, replica: 4 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -464.690264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.690264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.926525 (E_RNA) where: Base-Base interactions energy: -317.257 where: short stacking energy: -138.332 Base-Backbone interact. energy: 0.861 local terms energy: -148.530147 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -40.137 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -439.009030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.009030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.253941 (E_RNA) where: Base-Base interactions energy: -294.789 where: short stacking energy: -140.458 Base-Backbone interact. energy: -0.154 local terms energy: -144.310834 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -43.887 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -441.620587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.620587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.389723 (E_RNA) where: Base-Base interactions energy: -306.054 where: short stacking energy: -142.613 Base-Backbone interact. energy: -0.788 local terms energy: -135.547375 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -39.569 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -443.085612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.085612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.141972 (E_RNA) where: Base-Base interactions energy: -293.345 where: short stacking energy: -146.800 Base-Backbone interact. energy: 0.213 local terms energy: -150.009744 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -46.977 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: 277 Temperature: 1.150000 Total energy: -418.356667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.356667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.416149 (E_RNA) where: Base-Base interactions energy: -275.368 where: short stacking energy: -136.718 Base-Backbone interact. energy: -0.111 local terms energy: -142.937385 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -41.988 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -406.680740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.680740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.779450 (E_RNA) where: Base-Base interactions energy: -276.917 where: short stacking energy: -124.015 Base-Backbone interact. energy: 0.303 local terms energy: -132.165540 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -41.697 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -361.569986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.569986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.851896 (E_RNA) where: Base-Base interactions energy: -258.449 where: short stacking energy: -104.446 Base-Backbone interact. energy: -0.104 local terms energy: -104.299057 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -17.893 flat angles P-C4'-P energy: -8.351 tors. eta vs tors. theta energy: -28.163 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: 9, replica: 1 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -411.652983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.652983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.890801 (E_RNA) where: Base-Base interactions energy: -286.024 where: short stacking energy: -107.726 Base-Backbone interact. energy: -0.281 local terms energy: -125.586107 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -22.343 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -36.453 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: 3 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -342.967181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.967181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.997092 (E_RNA) where: Base-Base interactions energy: -228.377 where: short stacking energy: -97.352 Base-Backbone interact. energy: -0.157 local terms energy: -114.462989 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -23.680 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -474.750851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.750851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.077742 (E_RNA) where: Base-Base interactions energy: -310.531 where: short stacking energy: -149.651 Base-Backbone interact. energy: -0.747 local terms energy: -163.799276 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -455.161024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.161024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.414143 (E_RNA) where: Base-Base interactions energy: -307.921 where: short stacking energy: -146.600 Base-Backbone interact. energy: -0.027 local terms energy: -147.465387 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -43.712 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: 6 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -449.758161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.758161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.031052 (E_RNA) where: Base-Base interactions energy: -302.388 where: short stacking energy: -149.881 Base-Backbone interact. energy: -1.092 local terms energy: -146.551015 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -48.986 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: 278 Temperature: 1.050000 Total energy: -440.303914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.303914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.416061 (E_RNA) where: Base-Base interactions energy: -293.187 where: short stacking energy: -139.320 Base-Backbone interact. energy: -0.025 local terms energy: -147.204744 where: bonds (distance) C4'-P energy: -28.675 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -40.231 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -421.595510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.595510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.728032 (E_RNA) where: Base-Base interactions energy: -281.726 where: short stacking energy: -124.439 Base-Backbone interact. energy: -0.502 local terms energy: -139.500754 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -35.102 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -420.840027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.840027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.443760 (E_RNA) where: Base-Base interactions energy: -286.988 where: short stacking energy: -127.818 Base-Backbone interact. energy: -0.106 local terms energy: -134.350204 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -38.701 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -429.093894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.093894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.543682 (E_RNA) where: Base-Base interactions energy: -292.659 where: short stacking energy: -123.014 Base-Backbone interact. energy: -0.006 local terms energy: -136.878504 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -34.764 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -395.811411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.811411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.908694 (E_RNA) where: Base-Base interactions energy: -279.411 where: short stacking energy: -126.880 Base-Backbone interact. energy: -0.077 local terms energy: -117.421332 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -33.651 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -380.265741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.265741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.171613 (E_RNA) where: Base-Base interactions energy: -257.714 where: short stacking energy: -110.821 Base-Backbone interact. energy: -0.303 local terms energy: -123.154183 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -31.199 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -329.454281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.454281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.983401 (E_RNA) where: Base-Base interactions energy: -233.957 where: short stacking energy: -102.646 Base-Backbone interact. energy: -1.600 local terms energy: -94.426833 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -6.556 tors. eta vs tors. theta energy: -30.830 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -468.903708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.903708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.111639 (E_RNA) where: Base-Base interactions energy: -317.002 where: short stacking energy: -153.284 Base-Backbone interact. energy: -0.536 local terms energy: -151.573300 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -45.794 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: 6 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -454.602512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.602512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.082753 (E_RNA) where: Base-Base interactions energy: -297.909 where: short stacking energy: -150.782 Base-Backbone interact. energy: -0.024 local terms energy: -157.150309 where: bonds (distance) C4'-P energy: -30.199 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -44.843 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: 3, replica: 10 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -454.879961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.879961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.109842 (E_RNA) where: Base-Base interactions energy: -311.779 where: short stacking energy: -144.776 Base-Backbone interact. energy: -0.429 local terms energy: -142.901092 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -40.398 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: 4, replica: 5 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -428.889942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.889942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.358065 (E_RNA) where: Base-Base interactions energy: -292.781 where: short stacking energy: -129.119 Base-Backbone interact. energy: -0.324 local terms energy: -138.252220 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -41.864 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -415.730229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.730229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.135154 (E_RNA) where: Base-Base interactions energy: -294.729 where: short stacking energy: -116.857 Base-Backbone interact. energy: -1.200 local terms energy: -122.205698 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -18.837 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -32.396 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -409.314435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.314435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.580293 (E_RNA) where: Base-Base interactions energy: -283.200 where: short stacking energy: -127.860 Base-Backbone interact. energy: -0.154 local terms energy: -126.226102 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -22.308 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -35.729 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: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -375.504747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.504747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.411035 (E_RNA) where: Base-Base interactions energy: -239.565 where: short stacking energy: -116.165 Base-Backbone interact. energy: -0.236 local terms energy: -136.610019 where: bonds (distance) C4'-P energy: -28.514 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -37.461 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -400.017555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.017555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.496049 (E_RNA) where: Base-Base interactions energy: -265.341 where: short stacking energy: -130.322 Base-Backbone interact. energy: -0.102 local terms energy: -135.053402 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -38.962 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: 9, replica: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -363.777294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.777294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.048751 (E_RNA) where: Base-Base interactions energy: -253.666 where: short stacking energy: -118.264 Base-Backbone interact. energy: -0.489 local terms energy: -109.893704 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -29.619 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -324.281973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.281973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.792662 (E_RNA) where: Base-Base interactions energy: -221.548 where: short stacking energy: -104.306 Base-Backbone interact. energy: -0.239 local terms energy: -105.005148 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -20.894 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -28.560 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: 1, replica: 4 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -472.974798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.974798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.002918 (E_RNA) where: Base-Base interactions energy: -316.236 where: short stacking energy: -141.264 Base-Backbone interact. energy: -0.017 local terms energy: -156.749231 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -46.255 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -460.071462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.071462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.208527 (E_RNA) where: Base-Base interactions energy: -301.378 where: short stacking energy: -148.142 Base-Backbone interact. energy: -0.616 local terms energy: -158.214950 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -46.217 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -445.582742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.582742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.742038 (E_RNA) where: Base-Base interactions energy: -300.980 where: short stacking energy: -137.942 Base-Backbone interact. energy: -1.622 local terms energy: -143.139519 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -43.048 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -430.817835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.817835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.420188 (E_RNA) where: Base-Base interactions energy: -289.685 where: short stacking energy: -134.366 Base-Backbone interact. energy: -0.576 local terms energy: -141.159924 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -36.631 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: 5, replica: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -425.309788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.309788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.644619 (E_RNA) where: Base-Base interactions energy: -276.658 where: short stacking energy: -140.333 Base-Backbone interact. energy: -0.748 local terms energy: -148.238503 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -41.136 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: 8 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -410.266315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.266315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.544445 (E_RNA) where: Base-Base interactions energy: -293.281 where: short stacking energy: -128.831 Base-Backbone interact. energy: -0.383 local terms energy: -116.880718 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -15.195 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -36.698 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: 7, replica: 7 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -381.063514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.063514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.463158 (E_RNA) where: Base-Base interactions energy: -259.199 where: short stacking energy: -122.075 Base-Backbone interact. energy: -0.148 local terms energy: -127.115956 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -35.558 Dist. restrs. and SS energy: 5.400 (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: 9 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -390.859514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.859514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.038487 (E_RNA) where: Base-Base interactions energy: -268.428 where: short stacking energy: -120.299 Base-Backbone interact. energy: 0.068 local terms energy: -122.677945 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -34.787 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -350.414291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.414291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.621205 (E_RNA) where: Base-Base interactions energy: -246.433 where: short stacking energy: -116.917 Base-Backbone interact. energy: -1.328 local terms energy: -102.860218 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -19.709 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -30.991 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: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -383.828083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.828083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.286467 (E_RNA) where: Base-Base interactions energy: -261.544 where: short stacking energy: -125.826 Base-Backbone interact. energy: -0.037 local terms energy: -123.705655 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -38.092 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -460.013814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.013814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.036957 (E_RNA) where: Base-Base interactions energy: -314.623 where: short stacking energy: -155.696 Base-Backbone interact. energy: -0.565 local terms energy: -144.849067 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -42.744 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -459.755815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.755815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.885446 (E_RNA) where: Base-Base interactions energy: -311.162 where: short stacking energy: -150.272 Base-Backbone interact. energy: -0.239 local terms energy: -148.483813 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -460.962746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.962746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.171985 (E_RNA) where: Base-Base interactions energy: -321.670 where: short stacking energy: -140.531 Base-Backbone interact. energy: -0.168 local terms energy: -139.334161 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -43.834 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -428.576340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.576340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.365554 (E_RNA) where: Base-Base interactions energy: -296.584 where: short stacking energy: -135.631 Base-Backbone interact. energy: -0.121 local terms energy: -132.660791 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -40.772 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: 5, replica: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -419.557250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.557250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.845395 (E_RNA) where: Base-Base interactions energy: -288.188 where: short stacking energy: -138.901 Base-Backbone interact. energy: -0.319 local terms energy: -131.338279 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -41.821 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -422.718543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.718543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.329552 (E_RNA) where: Base-Base interactions energy: -283.299 where: short stacking energy: -131.941 Base-Backbone interact. energy: -0.155 local terms energy: -139.875718 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -38.911 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: 7, replica: 7 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -375.703173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.703173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.275152 (E_RNA) where: Base-Base interactions energy: -257.508 where: short stacking energy: -114.095 Base-Backbone interact. energy: -0.335 local terms energy: -122.432073 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -18.752 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -34.086 Dist. restrs. and SS energy: 4.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -377.895689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.895689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.285161 (E_RNA) where: Base-Base interactions energy: -258.407 where: short stacking energy: -110.705 Base-Backbone interact. energy: -0.313 local terms energy: -119.565130 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -18.708 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -33.113 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: 9, replica: 9 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -364.131244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.131244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.245631 (E_RNA) where: Base-Base interactions energy: -253.524 where: short stacking energy: -118.064 Base-Backbone interact. energy: -0.751 local terms energy: -109.971340 where: bonds (distance) C4'-P energy: -12.185 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -20.689 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -36.891 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -345.022643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.022643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.248684 (E_RNA) where: Base-Base interactions energy: -225.053 where: short stacking energy: -100.798 Base-Backbone interact. energy: -0.172 local terms energy: -120.023269 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -28.370 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -461.446340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.446340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.966995 (E_RNA) where: Base-Base interactions energy: -305.280 where: short stacking energy: -144.257 Base-Backbone interact. energy: 0.353 local terms energy: -157.039998 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -42.923 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: 2, replica: 6 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -460.362755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.362755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.526397 (E_RNA) where: Base-Base interactions energy: -312.209 where: short stacking energy: -151.532 Base-Backbone interact. energy: -0.108 local terms energy: -148.209216 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -43.684 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: 5 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -445.747897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.747897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.045089 (E_RNA) where: Base-Base interactions energy: -302.035 where: short stacking energy: -147.568 Base-Backbone interact. energy: -0.643 local terms energy: -143.367503 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -46.065 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: 4, replica: 10 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -448.317231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.317231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.961365 (E_RNA) where: Base-Base interactions energy: -302.181 where: short stacking energy: -132.661 Base-Backbone interact. energy: -1.324 local terms energy: -145.456342 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -41.867 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: 5, replica: 8 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -428.414842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.414842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.451928 (E_RNA) where: Base-Base interactions energy: -293.139 where: short stacking energy: -126.885 Base-Backbone interact. energy: -0.125 local terms energy: -135.187403 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -37.312 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: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -435.684669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.684669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.891859 (E_RNA) where: Base-Base interactions energy: -303.124 where: short stacking energy: -124.402 Base-Backbone interact. energy: -0.041 local terms energy: -132.726311 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -38.086 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -385.435802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.435802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.172272 (E_RNA) where: Base-Base interactions energy: -264.998 where: short stacking energy: -112.148 Base-Backbone interact. energy: 0.822 local terms energy: -122.996456 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -30.295 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -358.286579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.286579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.196890 (E_RNA) where: Base-Base interactions energy: -252.660 where: short stacking energy: -116.937 Base-Backbone interact. energy: -0.018 local terms energy: -114.518740 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -34.992 Dist. restrs. and SS energy: 8.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -391.253003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.253003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.311548 (E_RNA) where: Base-Base interactions energy: -278.220 where: short stacking energy: -122.299 Base-Backbone interact. energy: -0.083 local terms energy: -113.008310 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -13.689 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -38.288 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -356.753738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.753738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.382868 (E_RNA) where: Base-Base interactions energy: -240.567 where: short stacking energy: -115.005 Base-Backbone interact. energy: -0.521 local terms energy: -116.294407 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -22.271 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -31.621 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: 1, replica: 4 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -477.202733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.202733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.268080 (E_RNA) where: Base-Base interactions energy: -327.725 where: short stacking energy: -153.130 Base-Backbone interact. energy: -0.005 local terms energy: -149.538337 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -43.900 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: 5 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -455.869594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.869594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.297477 (E_RNA) where: Base-Base interactions energy: -299.791 where: short stacking energy: -158.576 Base-Backbone interact. energy: -0.703 local terms energy: -155.804041 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -47.802 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: 6 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -458.294679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.294679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.707191 (E_RNA) where: Base-Base interactions energy: -313.363 where: short stacking energy: -141.681 Base-Backbone interact. energy: -0.002 local terms energy: -145.343011 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -42.547 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: 283 Temperature: 1.050000 Total energy: -453.044437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.044437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.245442 (E_RNA) where: Base-Base interactions energy: -304.360 where: short stacking energy: -142.483 Base-Backbone interact. energy: -0.018 local terms energy: -148.867180 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -44.465 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -426.645450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.645450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.972129 (E_RNA) where: Base-Base interactions energy: -289.621 where: short stacking energy: -127.398 Base-Backbone interact. energy: -0.200 local terms energy: -137.150284 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -42.540 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: 3 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -408.200531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.200531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.250464 (E_RNA) where: Base-Base interactions energy: -280.124 where: short stacking energy: -124.630 Base-Backbone interact. energy: -0.900 local terms energy: -127.226263 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -37.706 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -423.918750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.918750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.228668 (E_RNA) where: Base-Base interactions energy: -289.702 where: short stacking energy: -117.957 Base-Backbone interact. energy: -0.404 local terms energy: -134.122575 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -34.069 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -405.058159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.058159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.381360 (E_RNA) where: Base-Base interactions energy: -291.151 where: short stacking energy: -142.583 Base-Backbone interact. energy: -0.599 local terms energy: -113.631372 where: bonds (distance) C4'-P energy: -13.307 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -39.216 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -370.672912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.672912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.510903 (E_RNA) where: Base-Base interactions energy: -251.729 where: short stacking energy: -112.254 Base-Backbone interact. energy: -0.627 local terms energy: -122.154408 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -31.993 Dist. restrs. and SS energy: 3.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -343.748307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.748307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.340013 (E_RNA) where: Base-Base interactions energy: -227.295 where: short stacking energy: -96.662 Base-Backbone interact. energy: 2.027 local terms energy: -119.072008 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -16.541 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -30.353 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: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -460.132861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.132861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.375272 (E_RNA) where: Base-Base interactions energy: -310.591 where: short stacking energy: -141.789 Base-Backbone interact. energy: -0.067 local terms energy: -149.717019 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -43.098 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -469.885538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.885538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.125786 (E_RNA) where: Base-Base interactions energy: -316.971 where: short stacking energy: -152.087 Base-Backbone interact. energy: -0.001 local terms energy: -153.153786 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -46.033 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: 10 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -454.202944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.202944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.526051 (E_RNA) where: Base-Base interactions energy: -308.821 where: short stacking energy: -140.567 Base-Backbone interact. energy: -0.015 local terms energy: -145.690109 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -43.917 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: 284 Temperature: 1.050000 Total energy: -455.401341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.401341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.406616 (E_RNA) where: Base-Base interactions energy: -305.196 where: short stacking energy: -146.692 Base-Backbone interact. energy: -0.023 local terms energy: -151.187880 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -47.279 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -437.036958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.036958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.153050 (E_RNA) where: Base-Base interactions energy: -296.356 where: short stacking energy: -137.991 Base-Backbone interact. energy: -0.924 local terms energy: -139.872845 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -44.788 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: 3 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -395.557495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.557495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.870400 (E_RNA) where: Base-Base interactions energy: -271.206 where: short stacking energy: -136.568 Base-Backbone interact. energy: -0.061 local terms energy: -124.603843 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -36.293 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -401.474291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.474291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.412351 (E_RNA) where: Base-Base interactions energy: -276.130 where: short stacking energy: -129.301 Base-Backbone interact. energy: 2.352 local terms energy: -128.633625 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -35.696 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -418.373390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.373390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.483489 (E_RNA) where: Base-Base interactions energy: -297.310 where: short stacking energy: -134.178 Base-Backbone interact. energy: -0.195 local terms energy: -120.978560 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -35.921 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -363.378789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.378789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.508015 (E_RNA) where: Base-Base interactions energy: -247.865 where: short stacking energy: -120.902 Base-Backbone interact. energy: -0.083 local terms energy: -115.559174 where: bonds (distance) C4'-P energy: -13.135 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -25.472 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: 7 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -375.281166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.281166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.839541 (E_RNA) where: Base-Base interactions energy: -258.832 where: short stacking energy: -124.636 Base-Backbone interact. energy: -0.603 local terms energy: -117.404856 where: bonds (distance) C4'-P energy: -14.389 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -32.805 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: 1, replica: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -459.133470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.133470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.155689 (E_RNA) where: Base-Base interactions energy: -301.646 where: short stacking energy: -140.865 Base-Backbone interact. energy: -0.134 local terms energy: -157.375475 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -43.653 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: 285 Temperature: 0.950000 Total energy: -458.557676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.557676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.628794 (E_RNA) where: Base-Base interactions energy: -316.054 where: short stacking energy: -153.137 Base-Backbone interact. energy: -0.298 local terms energy: -142.276755 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -41.727 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -452.964362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.964362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.426771 (E_RNA) where: Base-Base interactions energy: -300.291 where: short stacking energy: -140.527 Base-Backbone interact. energy: -0.290 local terms energy: -152.845138 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -45.543 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -446.834952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.834952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.492116 (E_RNA) where: Base-Base interactions energy: -306.584 where: short stacking energy: -137.049 Base-Backbone interact. energy: -0.239 local terms energy: -141.669533 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -41.663 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -438.440842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.440842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.619192 (E_RNA) where: Base-Base interactions energy: -297.450 where: short stacking energy: -145.486 Base-Backbone interact. energy: -0.801 local terms energy: -140.368439 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -43.265 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: 2 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -425.345218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.345218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.436086 (E_RNA) where: Base-Base interactions energy: -303.549 where: short stacking energy: -142.674 Base-Backbone interact. energy: -0.320 local terms energy: -122.566962 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -16.937 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -42.458 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: 7, replica: 3 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -379.215599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.215599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.319579 (E_RNA) where: Base-Base interactions energy: -236.684 where: short stacking energy: -116.632 Base-Backbone interact. energy: -0.649 local terms energy: -141.986779 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -37.100 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: 1 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -377.480326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.480326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.155954 (E_RNA) where: Base-Base interactions energy: -256.849 where: short stacking energy: -110.679 Base-Backbone interact. energy: 0.265 local terms energy: -122.572267 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -35.224 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: 9, replica: 9 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -350.144807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.144807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.568410 (E_RNA) where: Base-Base interactions energy: -230.880 where: short stacking energy: -98.839 Base-Backbone interact. energy: -0.691 local terms energy: -118.997727 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -25.481 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -365.850949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.850949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.961616 (E_RNA) where: Base-Base interactions energy: -246.522 where: short stacking energy: -119.082 Base-Backbone interact. energy: -0.822 local terms energy: -120.616938 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -35.378 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: 1, replica: 4 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -471.010619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.010619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.384561 (E_RNA) where: Base-Base interactions energy: -320.917 where: short stacking energy: -159.374 Base-Backbone interact. energy: -0.003 local terms energy: -150.464560 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -41.689 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: 2, replica: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -455.660062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.660062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.552291 (E_RNA) where: Base-Base interactions energy: -306.566 where: short stacking energy: -141.679 Base-Backbone interact. energy: -0.250 local terms energy: -149.736979 where: bonds (distance) C4'-P energy: -29.528 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -42.789 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: 3, replica: 10 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -446.783084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.783084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.931227 (E_RNA) where: Base-Base interactions energy: -299.008 where: short stacking energy: -131.591 Base-Backbone interact. energy: -0.618 local terms energy: -147.305071 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -38.253 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -427.793122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.793122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.942689 (E_RNA) where: Base-Base interactions energy: -296.979 where: short stacking energy: -140.037 Base-Backbone interact. energy: 1.032 local terms energy: -131.995719 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -41.685 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: 8 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -438.601780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.601780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.057487 (E_RNA) where: Base-Base interactions energy: -288.295 where: short stacking energy: -138.056 Base-Backbone interact. energy: -0.034 local terms energy: -150.728147 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -43.597 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -429.687814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.687814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.627077 (E_RNA) where: Base-Base interactions energy: -293.837 where: short stacking energy: -137.290 Base-Backbone interact. energy: -0.004 local terms energy: -138.786192 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -43.498 Dist. restrs. and SS energy: 2.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -391.690088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.690088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.773264 (E_RNA) where: Base-Base interactions energy: -258.441 where: short stacking energy: -120.716 Base-Backbone interact. energy: 0.121 local terms energy: -133.454080 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -32.597 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -388.174229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.174229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.233978 (E_RNA) where: Base-Base interactions energy: -256.173 where: short stacking energy: -113.998 Base-Backbone interact. energy: -0.777 local terms energy: -132.283856 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -38.520 Dist. restrs. and SS energy: 1.060 (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: 286 Temperature: 1.300000 Total energy: -377.777250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.777250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.379275 (E_RNA) where: Base-Base interactions energy: -258.547 where: short stacking energy: -112.575 Base-Backbone interact. energy: -0.204 local terms energy: -119.627872 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -34.409 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -344.387197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.387197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.303123 (E_RNA) where: Base-Base interactions energy: -228.900 where: short stacking energy: -107.426 Base-Backbone interact. energy: 0.057 local terms energy: -118.460701 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -28.318 Dist. restrs. and SS energy: 2.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -470.036195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.036195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.178419 (E_RNA) where: Base-Base interactions energy: -319.284 where: short stacking energy: -153.397 Base-Backbone interact. energy: -0.010 local terms energy: -150.884296 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -44.542 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: 287 Temperature: 0.950000 Total energy: -462.338616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.338616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.528327 (E_RNA) where: Base-Base interactions energy: -308.781 where: short stacking energy: -142.976 Base-Backbone interact. energy: -0.083 local terms energy: -153.664243 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -44.602 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -454.302383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.302383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.381282 (E_RNA) where: Base-Base interactions energy: -309.594 where: short stacking energy: -153.804 Base-Backbone interact. energy: -0.641 local terms energy: -144.145898 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -43.511 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: 287 Temperature: 1.050000 Total energy: -450.824838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.824838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.878331 (E_RNA) where: Base-Base interactions energy: -307.300 where: short stacking energy: -134.236 Base-Backbone interact. energy: -0.156 local terms energy: -143.422719 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -44.411 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -437.052699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.052699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.545854 (E_RNA) where: Base-Base interactions energy: -301.568 where: short stacking energy: -124.387 Base-Backbone interact. energy: -0.613 local terms energy: -135.364809 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -36.273 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -413.688244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.688244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.118454 (E_RNA) where: Base-Base interactions energy: -290.427 where: short stacking energy: -135.778 Base-Backbone interact. energy: -0.532 local terms energy: -123.160066 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -38.549 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: 7, replica: 3 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -411.181795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.181795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.575118 (E_RNA) where: Base-Base interactions energy: -286.125 where: short stacking energy: -114.800 Base-Backbone interact. energy: -0.298 local terms energy: -125.152292 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -41.168 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: 1 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -381.006079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.006079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.525681 (E_RNA) where: Base-Base interactions energy: -263.718 where: short stacking energy: -121.057 Base-Backbone interact. energy: -0.518 local terms energy: -118.290291 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -16.096 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -38.108 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -359.778083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.778083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.001536 (E_RNA) where: Base-Base interactions energy: -242.974 where: short stacking energy: -112.921 Base-Backbone interact. energy: -0.008 local terms energy: -117.019051 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -32.519 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -354.708089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.708089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.901950 (E_RNA) where: Base-Base interactions energy: -235.622 where: short stacking energy: -107.405 Base-Backbone interact. energy: -0.165 local terms energy: -119.114947 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -30.052 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -470.565701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.565701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.653082 (E_RNA) where: Base-Base interactions energy: -324.677 where: short stacking energy: -148.928 Base-Backbone interact. energy: -0.043 local terms energy: -145.933363 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -44.372 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -466.694848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.694848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.709021 (E_RNA) where: Base-Base interactions energy: -330.820 where: short stacking energy: -157.974 Base-Backbone interact. energy: -0.005 local terms energy: -137.884073 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -42.609 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: 3, replica: 8 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -450.986390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.986390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.428205 (E_RNA) where: Base-Base interactions energy: -302.091 where: short stacking energy: -138.534 Base-Backbone interact. energy: -0.114 local terms energy: -149.223617 where: bonds (distance) C4'-P energy: -30.452 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -44.288 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: 4, replica: 5 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -444.409246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.409246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.608782 (E_RNA) where: Base-Base interactions energy: -300.166 where: short stacking energy: -139.481 Base-Backbone interact. energy: -0.316 local terms energy: -145.126281 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -43.353 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -448.089417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.089417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.203214 (E_RNA) where: Base-Base interactions energy: -299.624 where: short stacking energy: -137.597 Base-Backbone interact. energy: -0.462 local terms energy: -148.117494 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -42.948 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -428.588754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.588754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.953631 (E_RNA) where: Base-Base interactions energy: -290.379 where: short stacking energy: -134.474 Base-Backbone interact. energy: -0.673 local terms energy: -137.901483 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -43.457 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -416.380771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.380771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.921152 (E_RNA) where: Base-Base interactions energy: -293.557 where: short stacking energy: -129.004 Base-Backbone interact. energy: -0.018 local terms energy: -123.346528 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -19.451 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -39.465 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: 8, replica: 1 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -360.143942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.143942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.296711 (E_RNA) where: Base-Base interactions energy: -240.459 where: short stacking energy: -109.507 Base-Backbone interact. energy: -0.389 local terms energy: -119.448091 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -32.348 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -352.329445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.329445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.889164 (E_RNA) where: Base-Base interactions energy: -232.621 where: short stacking energy: -110.224 Base-Backbone interact. energy: -1.103 local terms energy: -119.165002 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -32.137 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: 9 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -395.076193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.076193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.313613 (E_RNA) where: Base-Base interactions energy: -287.605 where: short stacking energy: -116.939 Base-Backbone interact. energy: -0.168 local terms energy: -108.540611 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -15.729 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -33.065 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: 4 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -474.370462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.370462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.615202 (E_RNA) where: Base-Base interactions energy: -322.427 where: short stacking energy: -153.797 Base-Backbone interact. energy: -0.002 local terms energy: -152.185511 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -43.505 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -463.304830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.304830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.624747 (E_RNA) where: Base-Base interactions energy: -323.094 where: short stacking energy: -146.009 Base-Backbone interact. energy: -0.161 local terms energy: -140.369861 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -46.074 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: 3, replica: 8 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -450.595663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.595663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.752696 (E_RNA) where: Base-Base interactions energy: -306.168 where: short stacking energy: -144.468 Base-Backbone interact. energy: -0.014 local terms energy: -144.571107 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -44.308 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: 6 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -451.414044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.414044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.660225 (E_RNA) where: Base-Base interactions energy: -304.221 where: short stacking energy: -145.314 Base-Backbone interact. energy: -0.560 local terms energy: -146.879667 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -44.252 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: 5 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -436.364455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.364455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.705025 (E_RNA) where: Base-Base interactions energy: -297.212 where: short stacking energy: -135.170 Base-Backbone interact. energy: -0.665 local terms energy: -139.828430 where: bonds (distance) C4'-P energy: -28.514 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -22.998 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -40.163 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -431.635552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.635552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.848711 (E_RNA) where: Base-Base interactions energy: -296.388 where: short stacking energy: -132.805 Base-Backbone interact. energy: -0.652 local terms energy: -134.808667 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -40.613 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: 2 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -414.369484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.369484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.063779 (E_RNA) where: Base-Base interactions energy: -287.959 where: short stacking energy: -129.972 Base-Backbone interact. energy: -0.004 local terms energy: -129.101450 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -43.836 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -353.295910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.295910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.831639 (E_RNA) where: Base-Base interactions energy: -244.433 where: short stacking energy: -99.509 Base-Backbone interact. energy: -0.287 local terms energy: -109.111885 where: bonds (distance) C4'-P energy: -14.245 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -26.949 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -355.597563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.597563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.955243 (E_RNA) where: Base-Base interactions energy: -233.410 where: short stacking energy: -103.126 Base-Backbone interact. energy: -1.848 local terms energy: -120.697671 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -28.827 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: 10, replica: 9 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -379.648386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.648386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.783919 (E_RNA) where: Base-Base interactions energy: -262.488 where: short stacking energy: -120.305 Base-Backbone interact. energy: -0.105 local terms energy: -117.191437 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -34.788 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -469.339564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.339564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.190198 (E_RNA) where: Base-Base interactions energy: -325.583 where: short stacking energy: -144.738 Base-Backbone interact. energy: -0.098 local terms energy: -146.509736 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -44.836 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -457.848663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.848663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.894658 (E_RNA) where: Base-Base interactions energy: -305.296 where: short stacking energy: -148.517 Base-Backbone interact. energy: -0.200 local terms energy: -152.398240 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -44.672 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -451.220972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.220972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.257237 (E_RNA) where: Base-Base interactions energy: -300.085 where: short stacking energy: -140.666 Base-Backbone interact. energy: -0.082 local terms energy: -151.090307 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -44.032 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: 8 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -460.911987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.911987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.135118 (E_RNA) where: Base-Base interactions energy: -319.351 where: short stacking energy: -140.395 Base-Backbone interact. energy: -0.350 local terms energy: -141.433754 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -38.221 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -432.246197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.246197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.133001 (E_RNA) where: Base-Base interactions energy: -295.251 where: short stacking energy: -127.079 Base-Backbone interact. energy: -0.085 local terms energy: -137.796963 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -43.333 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -432.566904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.566904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.789870 (E_RNA) where: Base-Base interactions energy: -290.020 where: short stacking energy: -138.390 Base-Backbone interact. energy: -0.055 local terms energy: -142.715005 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -46.650 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -413.832092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.832092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.682474 (E_RNA) where: Base-Base interactions energy: -283.986 where: short stacking energy: -127.097 Base-Backbone interact. energy: -0.162 local terms energy: -130.534346 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -18.286 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -42.769 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -368.782194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.782194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.082684 (E_RNA) where: Base-Base interactions energy: -241.416 where: short stacking energy: -119.490 Base-Backbone interact. energy: -0.291 local terms energy: -127.375579 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -34.244 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: 7 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -394.699041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.699041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.101543 (E_RNA) where: Base-Base interactions energy: -274.774 where: short stacking energy: -123.962 Base-Backbone interact. energy: -0.018 local terms energy: -120.309405 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -35.540 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -354.751992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.751992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.093868 (E_RNA) where: Base-Base interactions energy: -240.334 where: short stacking energy: -109.391 Base-Backbone interact. energy: -0.260 local terms energy: -114.499482 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -21.224 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -30.636 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: 10 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -463.733300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.733300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.753216 (E_RNA) where: Base-Base interactions energy: -314.294 where: short stacking energy: -152.180 Base-Backbone interact. energy: -1.108 local terms energy: -150.351638 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -43.609 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -469.028469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.028469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.159673 (E_RNA) where: Base-Base interactions energy: -315.744 where: short stacking energy: -154.416 Base-Backbone interact. energy: -0.807 local terms energy: -152.609006 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -44.018 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -459.940932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.940932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.078481 (E_RNA) where: Base-Base interactions energy: -311.776 where: short stacking energy: -148.072 Base-Backbone interact. energy: -0.735 local terms energy: -147.567108 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -46.359 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: 3 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -451.477112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.477112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.141193 (E_RNA) where: Base-Base interactions energy: -314.970 where: short stacking energy: -146.084 Base-Backbone interact. energy: -0.109 local terms energy: -137.062608 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -44.707 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -436.443256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.443256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.052208 (E_RNA) where: Base-Base interactions energy: -286.793 where: short stacking energy: -138.731 Base-Backbone interact. energy: -0.880 local terms energy: -149.378942 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -44.423 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: 5 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -429.253009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.253009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.545297 (E_RNA) where: Base-Base interactions energy: -287.440 where: short stacking energy: -136.180 Base-Backbone interact. energy: -0.077 local terms energy: -142.028682 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -42.642 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: 7, replica: 2 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -421.872045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.872045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.304540 (E_RNA) where: Base-Base interactions energy: -288.842 where: short stacking energy: -133.017 Base-Backbone interact. energy: -1.087 local terms energy: -134.375836 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -42.550 Dist. restrs. and SS energy: 2.432 (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: 291 Temperature: 1.250000 Total energy: -411.263397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.263397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.613902 (E_RNA) where: Base-Base interactions energy: -290.943 where: short stacking energy: -129.393 Base-Backbone interact. energy: -0.852 local terms energy: -119.818805 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -20.033 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -43.037 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: 9, replica: 1 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -369.241607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.241607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.601239 (E_RNA) where: Base-Base interactions energy: -248.002 where: short stacking energy: -118.614 Base-Backbone interact. energy: -0.713 local terms energy: -123.885965 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -32.480 Dist. restrs. and SS energy: 3.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -345.496799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.496799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.060008 (E_RNA) where: Base-Base interactions energy: -224.232 where: short stacking energy: -96.529 Base-Backbone interact. energy: -0.336 local terms energy: -123.492284 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -19.107 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -36.432 Dist. restrs. and SS energy: 2.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -474.266136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.266136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.397617 (E_RNA) where: Base-Base interactions energy: -318.369 where: short stacking energy: -150.001 Base-Backbone interact. energy: -0.415 local terms energy: -155.613287 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -47.200 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: 10 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -468.056244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.056244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.793684 (E_RNA) where: Base-Base interactions energy: -330.298 where: short stacking energy: -152.692 Base-Backbone interact. energy: -0.057 local terms energy: -139.439072 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -44.025 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -457.534834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.534834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.817955 (E_RNA) where: Base-Base interactions energy: -310.083 where: short stacking energy: -142.378 Base-Backbone interact. energy: -0.338 local terms energy: -147.396296 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -45.565 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: 4, replica: 3 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -443.775825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.775825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.178410 (E_RNA) where: Base-Base interactions energy: -302.763 where: short stacking energy: -151.138 Base-Backbone interact. energy: -0.397 local terms energy: -141.018852 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -42.901 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -447.600657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.600657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.883232 (E_RNA) where: Base-Base interactions energy: -301.013 where: short stacking energy: -148.388 Base-Backbone interact. energy: -0.782 local terms energy: -146.088994 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -44.145 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -434.237636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.237636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.715891 (E_RNA) where: Base-Base interactions energy: -295.062 where: short stacking energy: -144.406 Base-Backbone interact. energy: 0.554 local terms energy: -140.208067 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -43.879 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -425.249195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.249195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.316141 (E_RNA) where: Base-Base interactions energy: -287.607 where: short stacking energy: -126.859 Base-Backbone interact. energy: -0.027 local terms energy: -137.682942 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -39.990 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -406.010064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.010064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.482770 (E_RNA) where: Base-Base interactions energy: -277.102 where: short stacking energy: -123.285 Base-Backbone interact. energy: -0.005 local terms energy: -130.376019 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -37.088 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -355.070156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.070156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.150329 (E_RNA) where: Base-Base interactions energy: -236.240 where: short stacking energy: -100.916 Base-Backbone interact. energy: -0.611 local terms energy: -120.298987 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -27.458 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -348.307450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.307450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.371451 (E_RNA) where: Base-Base interactions energy: -229.111 where: short stacking energy: -107.508 Base-Backbone interact. energy: -0.597 local terms energy: -118.662725 where: bonds (distance) C4'-P energy: -13.667 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -26.644 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: 293 Temperature: 0.900000 Total energy: -470.425474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.425474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.483238 (E_RNA) where: Base-Base interactions energy: -319.589 where: short stacking energy: -152.512 Base-Backbone interact. energy: -0.280 local terms energy: -150.614286 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -46.455 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: 293 Temperature: 0.950000 Total energy: -449.310872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.310872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.400546 (E_RNA) where: Base-Base interactions energy: -293.720 where: short stacking energy: -141.357 Base-Backbone interact. energy: -0.007 local terms energy: -155.672766 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -45.321 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: 10 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -455.268187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.268187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.271906 (E_RNA) where: Base-Base interactions energy: -308.153 where: short stacking energy: -138.227 Base-Backbone interact. energy: -0.494 local terms energy: -148.624803 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -43.303 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -440.946029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.946029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.154972 (E_RNA) where: Base-Base interactions energy: -295.965 where: short stacking energy: -136.634 Base-Backbone interact. energy: -0.546 local terms energy: -144.644144 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -45.190 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: 5, replica: 3 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -431.404383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.404383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.878467 (E_RNA) where: Base-Base interactions energy: -286.694 where: short stacking energy: -135.943 Base-Backbone interact. energy: -0.732 local terms energy: -144.452634 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -41.970 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: 6, replica: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -427.478662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.478662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.284956 (E_RNA) where: Base-Base interactions energy: -285.185 where: short stacking energy: -131.584 Base-Backbone interact. energy: -0.105 local terms energy: -142.995134 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -41.349 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -404.263824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.263824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.043499 (E_RNA) where: Base-Base interactions energy: -274.800 where: short stacking energy: -120.575 Base-Backbone interact. energy: -0.701 local terms energy: -129.542096 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -37.044 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -365.197048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.197048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.311116 (E_RNA) where: Base-Base interactions energy: -231.586 where: short stacking energy: -105.082 Base-Backbone interact. energy: -0.155 local terms energy: -133.569614 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -32.600 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -34.942 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: 2 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -367.345319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.345319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.447416 (E_RNA) where: Base-Base interactions energy: -253.455 where: short stacking energy: -108.519 Base-Backbone interact. energy: -0.145 local terms energy: -113.847851 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -30.280 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -351.355063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.355063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.672949 (E_RNA) where: Base-Base interactions energy: -248.612 where: short stacking energy: -115.889 Base-Backbone interact. energy: -0.449 local terms energy: -102.611749 where: bonds (distance) C4'-P energy: -14.101 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -32.085 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -469.161085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.161085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.183685 (E_RNA) where: Base-Base interactions energy: -321.342 where: short stacking energy: -149.123 Base-Backbone interact. energy: -0.921 local terms energy: -146.920723 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -44.264 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -467.716271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.716271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.981896 (E_RNA) where: Base-Base interactions energy: -320.054 where: short stacking energy: -153.343 Base-Backbone interact. energy: -0.161 local terms energy: -147.767386 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -44.008 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: 8 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -458.009304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.009304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.099492 (E_RNA) where: Base-Base interactions energy: -310.333 where: short stacking energy: -141.637 Base-Backbone interact. energy: -0.307 local terms energy: -147.459865 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -44.243 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: 294 Temperature: 1.050000 Total energy: -453.703274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.703274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.291612 (E_RNA) where: Base-Base interactions energy: -307.164 where: short stacking energy: -141.391 Base-Backbone interact. energy: -0.381 local terms energy: -147.746727 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -45.661 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -433.525331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.525331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.912131 (E_RNA) where: Base-Base interactions energy: -292.181 where: short stacking energy: -140.246 Base-Backbone interact. energy: -0.257 local terms energy: -141.474056 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -42.461 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: 6, replica: 5 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -432.625481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.625481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.692834 (E_RNA) where: Base-Base interactions energy: -301.143 where: short stacking energy: -133.803 Base-Backbone interact. energy: 2.040 local terms energy: -133.589706 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -39.580 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -378.033088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.033088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.701807 (E_RNA) where: Base-Base interactions energy: -256.622 where: short stacking energy: -111.998 Base-Backbone interact. energy: -0.679 local terms energy: -122.401353 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -34.321 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: 8, replica: 7 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -359.607939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.607939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.422285 (E_RNA) where: Base-Base interactions energy: -239.014 where: short stacking energy: -109.572 Base-Backbone interact. energy: -0.250 local terms energy: -121.158465 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -27.055 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: 9, replica: 9 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -350.779479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.779479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.075179 (E_RNA) where: Base-Base interactions energy: -238.693 where: short stacking energy: -114.356 Base-Backbone interact. energy: -0.028 local terms energy: -112.354005 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -29.883 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -346.817724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.817724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.894816 (E_RNA) where: Base-Base interactions energy: -232.676 where: short stacking energy: -108.012 Base-Backbone interact. energy: -0.846 local terms energy: -113.372787 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -32.499 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -475.781973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.781973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.941079 (E_RNA) where: Base-Base interactions energy: -331.743 where: short stacking energy: -140.277 Base-Backbone interact. energy: -0.428 local terms energy: -143.770080 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -42.090 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: 8 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -455.137386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.137386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.424229 (E_RNA) where: Base-Base interactions energy: -306.392 where: short stacking energy: -149.837 Base-Backbone interact. energy: -0.005 local terms energy: -149.026362 where: bonds (distance) C4'-P energy: -31.213 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -44.210 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -444.844354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.844354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.936391 (E_RNA) where: Base-Base interactions energy: -303.344 where: short stacking energy: -140.049 Base-Backbone interact. energy: 0.184 local terms energy: -141.776730 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -41.086 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: 10 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -437.253286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.253286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.200951 (E_RNA) where: Base-Base interactions energy: -297.706 where: short stacking energy: -139.762 Base-Backbone interact. energy: -0.283 local terms energy: -142.211757 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -42.945 Dist. restrs. and SS energy: 2.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -433.310473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.310473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.937119 (E_RNA) where: Base-Base interactions energy: -294.651 where: short stacking energy: -145.184 Base-Backbone interact. energy: -0.239 local terms energy: -139.047283 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -42.703 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: 6, replica: 5 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -441.210213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.210213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.644854 (E_RNA) where: Base-Base interactions energy: -303.086 where: short stacking energy: -139.494 Base-Backbone interact. energy: -0.437 local terms energy: -138.121920 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -41.953 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: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -412.982705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.982705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.695468 (E_RNA) where: Base-Base interactions energy: -282.595 where: short stacking energy: -133.135 Base-Backbone interact. energy: -0.221 local terms energy: -130.879970 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -6.505 tors. eta vs tors. theta energy: -39.753 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -368.326749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.326749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.839010 (E_RNA) where: Base-Base interactions energy: -237.927 where: short stacking energy: -116.376 Base-Backbone interact. energy: -0.876 local terms energy: -130.035806 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -36.501 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: 7 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -354.954031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.954031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.331420 (E_RNA) where: Base-Base interactions energy: -239.743 where: short stacking energy: -105.010 Base-Backbone interact. energy: -0.417 local terms energy: -115.171294 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -19.836 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -33.519 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -356.212365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.212365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.014875 (E_RNA) where: Base-Base interactions energy: -241.645 where: short stacking energy: -99.434 Base-Backbone interact. energy: -0.075 local terms energy: -115.294956 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -16.291 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -35.142 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -468.722668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.722668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.735113 (E_RNA) where: Base-Base interactions energy: -334.332 where: short stacking energy: -140.672 Base-Backbone interact. energy: -0.336 local terms energy: -134.066962 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -39.323 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -458.540010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.540010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.938494 (E_RNA) where: Base-Base interactions energy: -312.320 where: short stacking energy: -149.771 Base-Backbone interact. energy: 0.942 local terms energy: -148.561434 where: bonds (distance) C4'-P energy: -31.234 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -42.858 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -461.504430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.504430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.288957 (E_RNA) where: Base-Base interactions energy: -309.172 where: short stacking energy: -141.816 Base-Backbone interact. energy: -0.254 local terms energy: -152.862204 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -45.518 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: 4, replica: 6 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -454.946054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.946054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.009501 (E_RNA) where: Base-Base interactions energy: -311.528 where: short stacking energy: -153.082 Base-Backbone interact. energy: -0.052 local terms energy: -143.429346 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -45.931 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: 5 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -427.387233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.387233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.567976 (E_RNA) where: Base-Base interactions energy: -285.128 where: short stacking energy: -138.115 Base-Backbone interact. energy: -0.163 local terms energy: -142.276623 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -41.234 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -434.266004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.266004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.520756 (E_RNA) where: Base-Base interactions energy: -296.266 where: short stacking energy: -144.636 Base-Backbone interact. energy: -0.271 local terms energy: -137.982988 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -41.132 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: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -401.508518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.508518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.926532 (E_RNA) where: Base-Base interactions energy: -267.347 where: short stacking energy: -123.879 Base-Backbone interact. energy: -0.817 local terms energy: -133.762697 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -35.710 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: 9 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -366.320769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.320769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.434957 (E_RNA) where: Base-Base interactions energy: -239.931 where: short stacking energy: -110.294 Base-Backbone interact. energy: -0.092 local terms energy: -126.411639 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -31.905 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: 9, replica: 2 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -383.906214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.906214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.250709 (E_RNA) where: Base-Base interactions energy: -263.173 where: short stacking energy: -115.211 Base-Backbone interact. energy: -1.766 local terms energy: -119.311230 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -35.792 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: 7 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -333.003468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.003468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.532215 (E_RNA) where: Base-Base interactions energy: -217.046 where: short stacking energy: -92.655 Base-Backbone interact. energy: -0.255 local terms energy: -116.231863 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -26.783 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -485.713078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.713078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.810651 (E_RNA) where: Base-Base interactions energy: -332.249 where: short stacking energy: -151.905 Base-Backbone interact. energy: -0.669 local terms energy: -152.892480 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -41.294 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -471.319328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.319328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.994093 (E_RNA) where: Base-Base interactions energy: -319.140 where: short stacking energy: -148.723 Base-Backbone interact. energy: -0.010 local terms energy: -153.843725 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -46.279 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: 3, replica: 8 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -448.384854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.384854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.053378 (E_RNA) where: Base-Base interactions energy: -307.592 where: short stacking energy: -136.965 Base-Backbone interact. energy: -0.133 local terms energy: -142.328708 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -43.544 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: 4, replica: 6 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -448.405752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.405752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.432034 (E_RNA) where: Base-Base interactions energy: -303.856 where: short stacking energy: -144.150 Base-Backbone interact. energy: -0.011 local terms energy: -144.564486 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -43.363 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -432.477553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.477553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.818728 (E_RNA) where: Base-Base interactions energy: -286.910 where: short stacking energy: -133.745 Base-Backbone interact. energy: -0.679 local terms energy: -145.229743 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -43.416 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -429.166240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.166240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.265125 (E_RNA) where: Base-Base interactions energy: -283.231 where: short stacking energy: -131.219 Base-Backbone interact. energy: -0.151 local terms energy: -146.882793 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -41.494 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -394.713987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.713987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.189823 (E_RNA) where: Base-Base interactions energy: -274.721 where: short stacking energy: -126.103 Base-Backbone interact. energy: -0.100 local terms energy: -122.368977 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -21.252 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -38.334 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -397.662214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.662214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.827054 (E_RNA) where: Base-Base interactions energy: -278.541 where: short stacking energy: -131.235 Base-Backbone interact. energy: -0.582 local terms energy: -118.704024 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -15.026 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -35.431 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -374.906626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.906626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.138745 (E_RNA) where: Base-Base interactions energy: -251.653 where: short stacking energy: -118.365 Base-Backbone interact. energy: -0.334 local terms energy: -123.151493 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -33.666 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -409.976048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.976048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.515176 (E_RNA) where: Base-Base interactions energy: -286.844 where: short stacking energy: -123.386 Base-Backbone interact. energy: -0.225 local terms energy: -124.446153 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -35.901 Dist. restrs. and SS energy: 1.539 (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: 4 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -482.404487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.404487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.479109 (E_RNA) where: Base-Base interactions energy: -334.361 where: short stacking energy: -147.123 Base-Backbone interact. energy: 0.149 local terms energy: -148.266404 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -41.236 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -463.779984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.779984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.244664 (E_RNA) where: Base-Base interactions energy: -314.391 where: short stacking energy: -138.110 Base-Backbone interact. energy: 0.282 local terms energy: -151.135448 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -45.775 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: 3, replica: 8 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -457.516397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.516397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.336990 (E_RNA) where: Base-Base interactions energy: -301.791 where: short stacking energy: -141.218 Base-Backbone interact. energy: 0.130 local terms energy: -156.675892 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -42.931 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: 4, replica: 6 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -449.684280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.684280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.744570 (E_RNA) where: Base-Base interactions energy: -312.647 where: short stacking energy: -151.291 Base-Backbone interact. energy: -0.017 local terms energy: -137.079902 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -45.937 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -425.754764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.754764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.436593 (E_RNA) where: Base-Base interactions energy: -293.448 where: short stacking energy: -135.940 Base-Backbone interact. energy: -0.052 local terms energy: -133.936174 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -39.534 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: 6, replica: 5 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -439.760053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.760053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.960149 (E_RNA) where: Base-Base interactions energy: -294.175 where: short stacking energy: -143.315 Base-Backbone interact. energy: -0.017 local terms energy: -145.768318 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -45.601 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: 1 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -400.378882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.378882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.475919 (E_RNA) where: Base-Base interactions energy: -272.174 where: short stacking energy: -124.721 Base-Backbone interact. energy: -0.222 local terms energy: -128.080519 where: bonds (distance) C4'-P energy: -13.441 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -36.913 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -373.160291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.160291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.357492 (E_RNA) where: Base-Base interactions energy: -260.246 where: short stacking energy: -115.859 Base-Backbone interact. energy: -0.431 local terms energy: -112.681172 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -19.197 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -35.376 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: 7 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -418.319613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.319613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.829727 (E_RNA) where: Base-Base interactions energy: -288.638 where: short stacking energy: -116.530 Base-Backbone interact. energy: -0.203 local terms energy: -130.989313 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -37.285 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -358.798527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.798527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.834815 (E_RNA) where: Base-Base interactions energy: -235.661 where: short stacking energy: -113.714 Base-Backbone interact. energy: -0.559 local terms energy: -122.614531 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -21.285 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -35.964 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -477.144814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.144814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.459976 (E_RNA) where: Base-Base interactions energy: -332.690 where: short stacking energy: -143.444 Base-Backbone interact. energy: -0.128 local terms energy: -144.641346 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -40.104 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: 8 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -460.434860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.434860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.643816 (E_RNA) where: Base-Base interactions energy: -309.262 where: short stacking energy: -154.489 Base-Backbone interact. energy: 0.414 local terms energy: -151.794852 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -46.392 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -451.241812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.241812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.724766 (E_RNA) where: Base-Base interactions energy: -303.135 where: short stacking energy: -140.485 Base-Backbone interact. energy: -0.108 local terms energy: -149.482555 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -39.285 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: 6 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -452.237463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.237463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.690002 (E_RNA) where: Base-Base interactions energy: -298.973 where: short stacking energy: -146.410 Base-Backbone interact. energy: -0.015 local terms energy: -153.701728 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -45.821 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: 3 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -430.707215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.707215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.667731 (E_RNA) where: Base-Base interactions energy: -295.641 where: short stacking energy: -135.800 Base-Backbone interact. energy: -0.064 local terms energy: -136.962684 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -43.749 Dist. restrs. and SS energy: 1.961 (S_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: 299 Temperature: 1.150000 Total energy: -428.501288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.501288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.898887 (E_RNA) where: Base-Base interactions energy: -282.839 where: short stacking energy: -136.585 Base-Backbone interact. energy: -0.290 local terms energy: -145.770225 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -44.658 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -408.550264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.550264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.795933 (E_RNA) where: Base-Base interactions energy: -282.801 where: short stacking energy: -128.496 Base-Backbone interact. energy: -0.077 local terms energy: -125.918181 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -38.943 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -387.609512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.609512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.751211 (E_RNA) where: Base-Base interactions energy: -265.159 where: short stacking energy: -120.273 Base-Backbone interact. energy: -0.086 local terms energy: -122.506240 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -36.212 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -340.939649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.939649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.448832 (E_RNA) where: Base-Base interactions energy: -227.855 where: short stacking energy: -106.655 Base-Backbone interact. energy: -0.001 local terms energy: -113.593386 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -21.218 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -29.688 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: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -350.268072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.268072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.859255 (E_RNA) where: Base-Base interactions energy: -236.139 where: short stacking energy: -106.707 Base-Backbone interact. energy: -1.093 local terms energy: -113.627098 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -8.897 tors. eta vs tors. theta energy: -32.033 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: 4 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -486.839617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.839617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.991368 (E_RNA) where: Base-Base interactions energy: -331.566 where: short stacking energy: -147.415 Base-Backbone interact. energy: -0.630 local terms energy: -154.795678 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -40.841 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -459.074276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.074276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.240668 (E_RNA) where: Base-Base interactions energy: -312.213 where: short stacking energy: -142.426 Base-Backbone interact. energy: -0.281 local terms energy: -146.746294 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -45.395 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: 6 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -454.325853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.325853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.393911 (E_RNA) where: Base-Base interactions energy: -305.928 where: short stacking energy: -144.104 Base-Backbone interact. energy: -0.374 local terms energy: -148.091523 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -45.933 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -453.230441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.230441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.438560 (E_RNA) where: Base-Base interactions energy: -308.733 where: short stacking energy: -153.168 Base-Backbone interact. energy: -0.601 local terms energy: -146.104762 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -429.376349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.376349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.930249 (E_RNA) where: Base-Base interactions energy: -289.673 where: short stacking energy: -132.713 Base-Backbone interact. energy: -0.091 local terms energy: -140.165784 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -42.832 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -366.656060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.656060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.244454 (E_RNA) where: Base-Base interactions energy: -244.984 where: short stacking energy: -113.903 Base-Backbone interact. energy: -0.869 local terms energy: -122.392082 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -19.454 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -28.312 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: 7 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -366.666303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.666303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.896599 (E_RNA) where: Base-Base interactions energy: -243.231 where: short stacking energy: -114.441 Base-Backbone interact. energy: -0.389 local terms energy: -124.275844 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -33.748 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: 8, replica: 1 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -382.672041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.672041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.056905 (E_RNA) where: Base-Base interactions energy: -257.196 where: short stacking energy: -126.861 Base-Backbone interact. energy: -0.034 local terms energy: -125.826358 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -16.490 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -36.361 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: 9, replica: 2 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -356.126518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.126518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.140108 (E_RNA) where: Base-Base interactions energy: -234.302 where: short stacking energy: -115.045 Base-Backbone interact. energy: -0.666 local terms energy: -122.172431 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -33.566 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -333.632905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.632905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.226430 (E_RNA) where: Base-Base interactions energy: -218.263 where: short stacking energy: -100.350 Base-Backbone interact. energy: -0.051 local terms energy: -115.912289 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -29.504 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -477.662709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.662709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.747258 (E_RNA) where: Base-Base interactions energy: -324.500 where: short stacking energy: -133.790 Base-Backbone interact. energy: -0.056 local terms energy: -153.190958 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -41.132 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: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -460.340287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.340287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.702951 (E_RNA) where: Base-Base interactions energy: -306.740 where: short stacking energy: -149.442 Base-Backbone interact. energy: -0.893 local terms energy: -153.069839 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -46.247 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: 3, replica: 8 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -458.115786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.115786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.305576 (E_RNA) where: Base-Base interactions energy: -305.397 where: short stacking energy: -135.598 Base-Backbone interact. energy: 0.099 local terms energy: -153.008256 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -45.331 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: 10 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -441.042426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.042426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.919945 (E_RNA) where: Base-Base interactions energy: -303.079 where: short stacking energy: -134.562 Base-Backbone interact. energy: -0.661 local terms energy: -140.180212 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -42.274 Dist. restrs. and SS energy: 2.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -433.899804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.899804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.973508 (E_RNA) where: Base-Base interactions energy: -288.209 where: short stacking energy: -139.840 Base-Backbone interact. energy: -0.064 local terms energy: -145.700508 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -42.754 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -410.572877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.572877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.845035 (E_RNA) where: Base-Base interactions energy: -264.248 where: short stacking energy: -124.007 Base-Backbone interact. energy: -0.049 local terms energy: -146.548508 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -40.782 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: 5 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -366.557016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.557016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.714594 (E_RNA) where: Base-Base interactions energy: -239.795 where: short stacking energy: -121.562 Base-Backbone interact. energy: -0.298 local terms energy: -127.621511 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -34.460 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -401.506125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.506125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.608008 (E_RNA) where: Base-Base interactions energy: -273.587 where: short stacking energy: -120.484 Base-Backbone interact. energy: -0.789 local terms energy: -127.231905 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -40.249 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: 2 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -364.409869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.409869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.794737 (E_RNA) where: Base-Base interactions energy: -251.334 where: short stacking energy: -108.454 Base-Backbone interact. energy: -0.928 local terms energy: -112.532038 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -23.182 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: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -348.007671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.007671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.168663 (E_RNA) where: Base-Base interactions energy: -227.115 where: short stacking energy: -108.044 Base-Backbone interact. energy: -0.027 local terms energy: -121.026378 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -32.616 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -482.889578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.889578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.031920 (E_RNA) where: Base-Base interactions energy: -328.851 where: short stacking energy: -151.284 Base-Backbone interact. energy: -0.171 local terms energy: -154.009720 where: bonds (distance) C4'-P energy: -29.396 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -43.879 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: 6 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -461.937931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.937931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.097534 (E_RNA) where: Base-Base interactions energy: -315.784 where: short stacking energy: -150.684 Base-Backbone interact. energy: 0.336 local terms energy: -146.649851 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -46.458 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: 10 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -445.685468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.685468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.905879 (E_RNA) where: Base-Base interactions energy: -307.964 where: short stacking energy: -128.909 Base-Backbone interact. energy: -0.349 local terms energy: -137.593249 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -33.318 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: 4, replica: 8 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -449.447394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.447394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.555123 (E_RNA) where: Base-Base interactions energy: -298.478 where: short stacking energy: -141.760 Base-Backbone interact. energy: -1.305 local terms energy: -149.771822 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -42.603 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -396.676326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.676326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.743938 (E_RNA) where: Base-Base interactions energy: -262.195 where: short stacking energy: -127.666 Base-Backbone interact. energy: -0.996 local terms energy: -134.553060 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -41.321 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -434.813804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.813804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.887412 (E_RNA) where: Base-Base interactions energy: -295.739 where: short stacking energy: -128.482 Base-Backbone interact. energy: -0.936 local terms energy: -138.211972 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -41.357 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: 1 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -425.884652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.884652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.214824 (E_RNA) where: Base-Base interactions energy: -294.749 where: short stacking energy: -132.737 Base-Backbone interact. energy: -0.320 local terms energy: -131.145577 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -19.420 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -39.326 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: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -356.808570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.808570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.988334 (E_RNA) where: Base-Base interactions energy: -243.691 where: short stacking energy: -114.413 Base-Backbone interact. energy: -0.041 local terms energy: -113.255763 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -31.067 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -407.769809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.769809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.374070 (E_RNA) where: Base-Base interactions energy: -278.128 where: short stacking energy: -115.311 Base-Backbone interact. energy: -0.495 local terms energy: -130.751180 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -38.817 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -351.822131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.822131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.244799 (E_RNA) where: Base-Base interactions energy: -240.821 where: short stacking energy: -102.437 Base-Backbone interact. energy: -0.023 local terms energy: -111.401543 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -16.598 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -30.396 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -468.263915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.263915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.470026 (E_RNA) where: Base-Base interactions energy: -321.562 where: short stacking energy: -147.318 Base-Backbone interact. energy: -0.226 local terms energy: -146.682025 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -43.849 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: 6 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -460.925998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.925998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.414400 (E_RNA) where: Base-Base interactions energy: -306.617 where: short stacking energy: -147.352 Base-Backbone interact. energy: -0.838 local terms energy: -153.959039 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -46.992 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -445.368963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.368963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.677982 (E_RNA) where: Base-Base interactions energy: -310.885 where: short stacking energy: -127.101 Base-Backbone interact. energy: -0.121 local terms energy: -134.671855 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -35.729 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: 8 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -449.750863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.750863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.983939 (E_RNA) where: Base-Base interactions energy: -310.305 where: short stacking energy: -144.406 Base-Backbone interact. energy: -0.042 local terms energy: -139.637331 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -44.716 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: 5, replica: 7 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -397.272248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.272248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.339739 (E_RNA) where: Base-Base interactions energy: -260.711 where: short stacking energy: -132.593 Base-Backbone interact. energy: -0.032 local terms energy: -136.597586 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -41.048 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -420.634456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.634456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.903354 (E_RNA) where: Base-Base interactions energy: -280.581 where: short stacking energy: -130.242 Base-Backbone interact. energy: -0.005 local terms energy: -140.318111 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -39.314 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -393.783504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.783504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.142211 (E_RNA) where: Base-Base interactions energy: -261.379 where: short stacking energy: -107.443 Base-Backbone interact. energy: -0.201 local terms energy: -132.561682 where: bonds (distance) C4'-P energy: -30.970 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -32.261 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -403.105820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.105820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.386212 (E_RNA) where: Base-Base interactions energy: -275.883 where: short stacking energy: -124.187 Base-Backbone interact. energy: -0.209 local terms energy: -129.294190 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -41.245 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -347.130645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.130645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.103101 (E_RNA) where: Base-Base interactions energy: -237.667 where: short stacking energy: -104.298 Base-Backbone interact. energy: -0.108 local terms energy: -111.328020 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -20.561 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -27.706 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: 10, replica: 2 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -353.069704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.069704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.460892 (E_RNA) where: Base-Base interactions energy: -237.757 where: short stacking energy: -111.133 Base-Backbone interact. energy: -1.078 local terms energy: -114.625771 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -17.451 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -30.088 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: 6 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -465.638647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.638647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.668248 (E_RNA) where: Base-Base interactions energy: -316.999 where: short stacking energy: -150.816 Base-Backbone interact. energy: -0.353 local terms energy: -148.316521 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -46.081 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -455.370517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.370517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.418737 (E_RNA) where: Base-Base interactions energy: -300.294 where: short stacking energy: -142.375 Base-Backbone interact. energy: -0.017 local terms energy: -155.108123 where: bonds (distance) C4'-P energy: -31.122 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -42.875 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -458.337845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.337845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.486837 (E_RNA) where: Base-Base interactions energy: -315.607 where: short stacking energy: -128.367 Base-Backbone interact. energy: -0.256 local terms energy: -142.623645 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -40.055 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: 10 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -439.109924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.109924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.277477 (E_RNA) where: Base-Base interactions energy: -304.334 where: short stacking energy: -127.749 Base-Backbone interact. energy: -0.972 local terms energy: -133.971501 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -36.485 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: 304 Temperature: 1.100000 Total energy: -408.488511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.488511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.929040 (E_RNA) where: Base-Base interactions energy: -269.301 where: short stacking energy: -127.097 Base-Backbone interact. energy: -1.125 local terms energy: -138.502263 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -36.517 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -426.717135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.717135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.052700 (E_RNA) where: Base-Base interactions energy: -287.897 where: short stacking energy: -134.265 Base-Backbone interact. energy: -0.123 local terms energy: -139.032907 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -44.045 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: 7, replica: 1 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -414.094786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.094786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.388978 (E_RNA) where: Base-Base interactions energy: -300.048 where: short stacking energy: -127.510 Base-Backbone interact. energy: -0.045 local terms energy: -116.295721 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -15.358 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -36.520 Dist. restrs. and SS energy: 2.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -375.082921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.082921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.249544 (E_RNA) where: Base-Base interactions energy: -257.566 where: short stacking energy: -128.411 Base-Backbone interact. energy: -0.068 local terms energy: -119.615811 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -37.620 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -366.389928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.389928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.356189 (E_RNA) where: Base-Base interactions energy: -243.901 where: short stacking energy: -120.548 Base-Backbone interact. energy: -0.680 local terms energy: -123.775578 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -34.380 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -358.992164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.992164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.559126 (E_RNA) where: Base-Base interactions energy: -252.129 where: short stacking energy: -116.628 Base-Backbone interact. energy: 0.105 local terms energy: -108.535579 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -20.867 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -27.301 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: 6 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -472.435472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.435472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.517138 (E_RNA) where: Base-Base interactions energy: -326.655 where: short stacking energy: -153.308 Base-Backbone interact. energy: -0.004 local terms energy: -145.858674 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -43.910 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -477.784937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.784937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.813592 (E_RNA) where: Base-Base interactions energy: -330.650 where: short stacking energy: -147.646 Base-Backbone interact. energy: -0.287 local terms energy: -146.876427 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -42.017 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -443.707194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.707194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.709477 (E_RNA) where: Base-Base interactions energy: -304.600 where: short stacking energy: -133.174 Base-Backbone interact. energy: 0.975 local terms energy: -140.083749 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -38.489 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -440.041342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.041342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.233909 (E_RNA) where: Base-Base interactions energy: -307.693 where: short stacking energy: -127.278 Base-Backbone interact. energy: 1.913 local terms energy: -134.453870 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -34.912 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: 305 Temperature: 1.100000 Total energy: -432.898924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.898924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.116258 (E_RNA) where: Base-Base interactions energy: -288.098 where: short stacking energy: -136.467 Base-Backbone interact. energy: -0.313 local terms energy: -144.705588 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -43.568 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -396.951016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.951016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.523452 (E_RNA) where: Base-Base interactions energy: -268.969 where: short stacking energy: -130.826 Base-Backbone interact. energy: -0.127 local terms energy: -129.427137 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -38.610 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -422.194953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.194953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.736788 (E_RNA) where: Base-Base interactions energy: -292.385 where: short stacking energy: -136.138 Base-Backbone interact. energy: 1.576 local terms energy: -131.927905 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -41.846 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: 8, replica: 9 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -371.072895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.072895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.380586 (E_RNA) where: Base-Base interactions energy: -247.018 where: short stacking energy: -121.880 Base-Backbone interact. energy: -0.425 local terms energy: -123.937714 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -35.886 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -367.184060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.184060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.983276 (E_RNA) where: Base-Base interactions energy: -237.154 where: short stacking energy: -112.364 Base-Backbone interact. energy: -0.026 local terms energy: -130.803354 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -34.938 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -348.132245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.132245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.291885 (E_RNA) where: Base-Base interactions energy: -240.278 where: short stacking energy: -102.237 Base-Backbone interact. energy: 3.841 local terms energy: -111.854953 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -18.464 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -33.724 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -484.778094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.778094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.784737 (E_RNA) where: Base-Base interactions energy: -334.786 where: short stacking energy: -141.906 Base-Backbone interact. energy: -0.930 local terms energy: -149.068447 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -39.746 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -461.943194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.943194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.962887 (E_RNA) where: Base-Base interactions energy: -315.764 where: short stacking energy: -148.272 Base-Backbone interact. energy: -0.376 local terms energy: -145.822841 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -42.298 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -444.973710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.973710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.451371 (E_RNA) where: Base-Base interactions energy: -307.971 where: short stacking energy: -135.647 Base-Backbone interact. energy: -0.200 local terms energy: -137.279814 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -39.514 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: 4, replica: 10 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -437.164593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.164593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.236254 (E_RNA) where: Base-Base interactions energy: -306.646 where: short stacking energy: -133.945 Base-Backbone interact. energy: -0.312 local terms energy: -130.277915 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -33.023 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: 7 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -441.366078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.366078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.642054 (E_RNA) where: Base-Base interactions energy: -309.629 where: short stacking energy: -140.166 Base-Backbone interact. energy: -0.919 local terms energy: -131.093590 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -38.233 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: 1 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -394.805102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.805102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.287892 (E_RNA) where: Base-Base interactions energy: -265.824 where: short stacking energy: -122.498 Base-Backbone interact. energy: -0.331 local terms energy: -131.132432 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -38.524 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: 9 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -367.789046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.789046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.018557 (E_RNA) where: Base-Base interactions energy: -240.974 where: short stacking energy: -101.465 Base-Backbone interact. energy: -0.436 local terms energy: -126.609079 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -28.255 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -366.898514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.898514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.177709 (E_RNA) where: Base-Base interactions energy: -240.185 where: short stacking energy: -107.485 Base-Backbone interact. energy: -0.245 local terms energy: -126.747702 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -33.119 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: 5 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -354.901842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.901842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.881211 (E_RNA) where: Base-Base interactions energy: -236.967 where: short stacking energy: -109.162 Base-Backbone interact. energy: 0.870 local terms energy: -119.783498 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -30.560 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -354.193983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.193983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.941570 (E_RNA) where: Base-Base interactions energy: -236.027 where: short stacking energy: -97.628 Base-Backbone interact. energy: -0.281 local terms energy: -118.633192 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -27.738 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: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -490.750063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.750063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.930690 (E_RNA) where: Base-Base interactions energy: -336.788 where: short stacking energy: -153.584 Base-Backbone interact. energy: -0.349 local terms energy: -153.793617 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -41.414 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: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -467.187781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.187781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.641552 (E_RNA) where: Base-Base interactions energy: -320.466 where: short stacking energy: -160.430 Base-Backbone interact. energy: 1.201 local terms energy: -148.376004 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -45.204 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: 3, replica: 4 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -432.797336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.797336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.979140 (E_RNA) where: Base-Base interactions energy: -292.720 where: short stacking energy: -126.428 Base-Backbone interact. energy: -1.195 local terms energy: -139.064091 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -36.737 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -452.078730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.078730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.764157 (E_RNA) where: Base-Base interactions energy: -309.965 where: short stacking energy: -139.429 Base-Backbone interact. energy: -0.583 local terms energy: -143.215708 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -45.684 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -444.348980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.348980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.519525 (E_RNA) where: Base-Base interactions energy: -310.701 where: short stacking energy: -132.906 Base-Backbone interact. energy: 0.307 local terms energy: -134.126272 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -36.935 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -389.048288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.048288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.071095 (E_RNA) where: Base-Base interactions energy: -262.972 where: short stacking energy: -115.525 Base-Backbone interact. energy: -0.832 local terms energy: -125.267236 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -31.921 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -379.796351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.796351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.946392 (E_RNA) where: Base-Base interactions energy: -257.731 where: short stacking energy: -117.173 Base-Backbone interact. energy: -0.714 local terms energy: -121.501331 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -30.277 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: 8, replica: 5 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -356.527325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.527325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.774447 (E_RNA) where: Base-Base interactions energy: -230.845 where: short stacking energy: -111.998 Base-Backbone interact. energy: -0.106 local terms energy: -125.823482 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -32.428 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -357.765772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.765772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.052941 (E_RNA) where: Base-Base interactions energy: -239.412 where: short stacking energy: -107.229 Base-Backbone interact. energy: -0.144 local terms energy: -118.496702 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -31.784 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: 2 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -368.446269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.446269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.016778 (E_RNA) where: Base-Base interactions energy: -248.689 where: short stacking energy: -107.204 Base-Backbone interact. energy: -0.162 local terms energy: -120.166176 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -18.145 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -37.654 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: 8 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -476.073164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.073164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.280175 (E_RNA) where: Base-Base interactions energy: -330.530 where: short stacking energy: -142.363 Base-Backbone interact. energy: -0.206 local terms energy: -145.544746 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -43.129 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: 2, replica: 6 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -461.485930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.485930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.597358 (E_RNA) where: Base-Base interactions energy: -312.802 where: short stacking energy: -144.397 Base-Backbone interact. energy: -0.912 local terms energy: -147.883138 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -41.395 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: 7 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -449.899182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.899182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.018689 (E_RNA) where: Base-Base interactions energy: -307.866 where: short stacking energy: -139.694 Base-Backbone interact. energy: -0.004 local terms energy: -143.148367 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -46.151 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: 4, replica: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -446.214802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.214802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.307517 (E_RNA) where: Base-Base interactions energy: -306.420 where: short stacking energy: -141.498 Base-Backbone interact. energy: -0.497 local terms energy: -139.390883 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -41.115 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: 10 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -428.900271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.900271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.230982 (E_RNA) where: Base-Base interactions energy: -306.625 where: short stacking energy: -124.802 Base-Backbone interact. energy: 0.064 local terms energy: -122.670599 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -30.734 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: 9 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -380.430783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.430783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.623549 (E_RNA) where: Base-Base interactions energy: -248.172 where: short stacking energy: -119.649 Base-Backbone interact. energy: -0.099 local terms energy: -132.352384 where: bonds (distance) C4'-P energy: -29.453 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -30.132 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -406.634938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.634938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.757346 (E_RNA) where: Base-Base interactions energy: -269.113 where: short stacking energy: -125.167 Base-Backbone interact. energy: -0.156 local terms energy: -137.488636 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -36.146 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: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -359.935498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.935498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.103570 (E_RNA) where: Base-Base interactions energy: -243.765 where: short stacking energy: -109.623 Base-Backbone interact. energy: -0.130 local terms energy: -116.209321 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -30.181 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -336.333376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.333376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.009156 (E_RNA) where: Base-Base interactions energy: -221.738 where: short stacking energy: -101.917 Base-Backbone interact. energy: -0.290 local terms energy: -114.981404 where: bonds (distance) C4'-P energy: -16.426 bonds (distance) P-C4' energy: -31.718 flat angles C4'-P-C4' energy: -23.194 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -29.526 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -366.381944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.381944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.638494 (E_RNA) where: Base-Base interactions energy: -236.562 where: short stacking energy: -108.782 Base-Backbone interact. energy: -0.468 local terms energy: -129.607988 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -34.365 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -463.231716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.231716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.502075 (E_RNA) where: Base-Base interactions energy: -311.432 where: short stacking energy: -147.323 Base-Backbone interact. energy: -0.150 local terms energy: -151.920218 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -41.820 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: 2, replica: 6 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -457.878688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.878688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.000396 (E_RNA) where: Base-Base interactions energy: -315.809 where: short stacking energy: -150.689 Base-Backbone interact. energy: -0.159 local terms energy: -143.032484 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -47.549 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: 7 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -452.802692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.802692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.359241 (E_RNA) where: Base-Base interactions energy: -305.077 where: short stacking energy: -132.209 Base-Backbone interact. energy: -0.062 local terms energy: -151.220710 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -43.851 Dist. restrs. and SS energy: 3.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -427.003830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.003830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.752470 (E_RNA) where: Base-Base interactions energy: -302.627 where: short stacking energy: -125.232 Base-Backbone interact. energy: -0.203 local terms energy: -124.922229 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -37.398 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: 5, replica: 4 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -410.448305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.448305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.802295 (E_RNA) where: Base-Base interactions energy: -287.175 where: short stacking energy: -132.868 Base-Backbone interact. energy: -0.124 local terms energy: -123.503268 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -22.723 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -35.653 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -441.245440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.245440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.386653 (E_RNA) where: Base-Base interactions energy: -293.571 where: short stacking energy: -129.395 Base-Backbone interact. energy: -0.624 local terms energy: -147.191282 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -38.643 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: 9 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -384.749252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.749252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.096622 (E_RNA) where: Base-Base interactions energy: -256.935 where: short stacking energy: -118.332 Base-Backbone interact. energy: -0.015 local terms energy: -129.146189 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -9.377 tors. eta vs tors. theta energy: -35.742 Dist. restrs. and SS energy: 1.347 (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: 3 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -359.423592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.423592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.856926 (E_RNA) where: Base-Base interactions energy: -239.711 where: short stacking energy: -108.342 Base-Backbone interact. energy: -1.400 local terms energy: -118.745813 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -27.440 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -352.209294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.209294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.403589 (E_RNA) where: Base-Base interactions energy: -234.135 where: short stacking energy: -109.797 Base-Backbone interact. energy: -0.591 local terms energy: -117.677160 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -23.418 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -24.706 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -361.166899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.166899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.259723 (E_RNA) where: Base-Base interactions energy: -236.229 where: short stacking energy: -108.878 Base-Backbone interact. energy: -0.232 local terms energy: -126.798636 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -37.713 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -457.627748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.627748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.794784 (E_RNA) where: Base-Base interactions energy: -314.106 where: short stacking energy: -142.702 Base-Backbone interact. energy: -0.407 local terms energy: -143.281769 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -43.130 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: 2, replica: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -462.644304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.644304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.668859 (E_RNA) where: Base-Base interactions energy: -307.111 where: short stacking energy: -147.066 Base-Backbone interact. energy: -0.005 local terms energy: -155.553441 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -43.968 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: 310 Temperature: 1.000000 Total energy: -448.535464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.535464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.718466 (E_RNA) where: Base-Base interactions energy: -315.575 where: short stacking energy: -131.178 Base-Backbone interact. energy: -1.154 local terms energy: -131.989490 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -36.184 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: 310 Temperature: 1.050000 Total energy: -429.968678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.968678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.308277 (E_RNA) where: Base-Base interactions energy: -287.367 where: short stacking energy: -131.292 Base-Backbone interact. energy: -0.627 local terms energy: -142.314989 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -37.691 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: 1 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -435.228124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.228124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.491723 (E_RNA) where: Base-Base interactions energy: -306.747 where: short stacking energy: -141.608 Base-Backbone interact. energy: -0.342 local terms energy: -128.402680 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -44.289 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -410.497998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.497998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.114582 (E_RNA) where: Base-Base interactions energy: -286.620 where: short stacking energy: -142.560 Base-Backbone interact. energy: -0.015 local terms energy: -126.479578 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -43.016 Dist. restrs. and SS energy: 2.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -370.840891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.840891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.056106 (E_RNA) where: Base-Base interactions energy: -256.172 where: short stacking energy: -119.031 Base-Backbone interact. energy: -0.420 local terms energy: -114.464128 where: bonds (distance) C4'-P energy: -15.064 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -31.527 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -368.822669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.822669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.678455 (E_RNA) where: Base-Base interactions energy: -253.495 where: short stacking energy: -118.293 Base-Backbone interact. energy: -0.100 local terms energy: -117.083459 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -33.450 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: 9, replica: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -365.162348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.162348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.381160 (E_RNA) where: Base-Base interactions energy: -246.931 where: short stacking energy: -105.500 Base-Backbone interact. energy: -1.020 local terms energy: -117.429817 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -27.712 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: 5 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -364.457685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.457685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.547069 (E_RNA) where: Base-Base interactions energy: -244.560 where: short stacking energy: -113.668 Base-Backbone interact. energy: -0.488 local terms energy: -120.498925 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -30.187 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: 6 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -468.886893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.886893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.994645 (E_RNA) where: Base-Base interactions energy: -309.766 where: short stacking energy: -149.217 Base-Backbone interact. energy: -0.005 local terms energy: -159.223565 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -46.064 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: 311 Temperature: 0.950000 Total energy: -447.136468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.136468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.292912 (E_RNA) where: Base-Base interactions energy: -308.028 where: short stacking energy: -133.430 Base-Backbone interact. energy: -0.272 local terms energy: -138.992822 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -39.274 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -458.595001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.595001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.007436 (E_RNA) where: Base-Base interactions energy: -299.037 where: short stacking energy: -135.886 Base-Backbone interact. energy: -0.246 local terms energy: -159.724615 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -44.509 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -419.587675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.587675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.741151 (E_RNA) where: Base-Base interactions energy: -279.881 where: short stacking energy: -128.546 Base-Backbone interact. energy: -0.012 local terms energy: -139.848175 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -39.758 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: 7 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -432.760667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.760667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.743065 (E_RNA) where: Base-Base interactions energy: -289.068 where: short stacking energy: -133.584 Base-Backbone interact. energy: -0.002 local terms energy: -145.673126 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -43.633 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: 6, replica: 4 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -419.984780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.984780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.274436 (E_RNA) where: Base-Base interactions energy: -286.966 where: short stacking energy: -121.645 Base-Backbone interact. energy: -0.273 local terms energy: -133.035039 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -36.413 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -369.364726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.364726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.340436 (E_RNA) where: Base-Base interactions energy: -250.938 where: short stacking energy: -103.433 Base-Backbone interact. energy: -0.222 local terms energy: -119.180797 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -28.706 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: 8, replica: 2 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -416.726571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.726571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.918283 (E_RNA) where: Base-Base interactions energy: -278.905 where: short stacking energy: -126.600 Base-Backbone interact. energy: -0.036 local terms energy: -137.977780 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -40.971 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: 9 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -380.417738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.417738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.431366 (E_RNA) where: Base-Base interactions energy: -259.354 where: short stacking energy: -106.123 Base-Backbone interact. energy: 0.688 local terms energy: -122.765490 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -35.823 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -344.826263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.826263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.305520 (E_RNA) where: Base-Base interactions energy: -230.924 where: short stacking energy: -113.235 Base-Backbone interact. energy: 0.092 local terms energy: -114.473418 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -22.138 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -27.752 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: 10 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -456.181916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.181916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.638471 (E_RNA) where: Base-Base interactions energy: -321.517 where: short stacking energy: -141.943 Base-Backbone interact. energy: -0.278 local terms energy: -134.843661 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -37.009 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: 2, replica: 6 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -455.999718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.999718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.115914 (E_RNA) where: Base-Base interactions energy: -311.115 where: short stacking energy: -141.495 Base-Backbone interact. energy: -0.177 local terms energy: -144.823481 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -43.411 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -461.495634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.495634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.651834 (E_RNA) where: Base-Base interactions energy: -316.130 where: short stacking energy: -133.919 Base-Backbone interact. energy: 0.386 local terms energy: -145.907676 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -40.326 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -453.002509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.002509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.838412 (E_RNA) where: Base-Base interactions energy: -314.305 where: short stacking energy: -150.111 Base-Backbone interact. energy: -0.612 local terms energy: -139.920970 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -43.817 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: 5, replica: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -409.870135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.870135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.523016 (E_RNA) where: Base-Base interactions energy: -280.150 where: short stacking energy: -119.122 Base-Backbone interact. energy: -0.238 local terms energy: -130.135134 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -33.305 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: 6, replica: 4 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -398.732814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.732814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.418277 (E_RNA) where: Base-Base interactions energy: -267.969 where: short stacking energy: -118.859 Base-Backbone interact. energy: -0.441 local terms energy: -131.008651 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -37.543 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: 312 Temperature: 1.200000 Total energy: -398.472029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.472029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.807063 (E_RNA) where: Base-Base interactions energy: -271.112 where: short stacking energy: -117.132 Base-Backbone interact. energy: -0.246 local terms energy: -128.448909 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -36.117 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -375.383929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.383929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.606065 (E_RNA) where: Base-Base interactions energy: -265.216 where: short stacking energy: -131.006 Base-Backbone interact. energy: 0.365 local terms energy: -110.755289 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -22.143 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -35.573 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: 9 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -369.551223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.551223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.440810 (E_RNA) where: Base-Base interactions energy: -244.385 where: short stacking energy: -117.480 Base-Backbone interact. energy: 0.190 local terms energy: -126.245880 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -37.957 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -372.755999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.755999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.223241 (E_RNA) where: Base-Base interactions energy: -247.591 where: short stacking energy: -109.922 Base-Backbone interact. energy: 0.377 local terms energy: -127.008562 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -32.843 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: 1, replica: 10 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -444.844959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.844959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.527333 (E_RNA) where: Base-Base interactions energy: -311.337 where: short stacking energy: -128.627 Base-Backbone interact. energy: -0.257 local terms energy: -133.932844 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -34.962 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -472.930125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.930125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.414290 (E_RNA) where: Base-Base interactions energy: -321.445 where: short stacking energy: -139.422 Base-Backbone interact. energy: 0.275 local terms energy: -152.244256 where: bonds (distance) C4'-P energy: -30.360 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -41.924 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: 3, replica: 6 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -455.127646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.127646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.824499 (E_RNA) where: Base-Base interactions energy: -306.047 where: short stacking energy: -143.269 Base-Backbone interact. energy: -0.560 local terms energy: -150.217160 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -40.501 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -444.553071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.553071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.186615 (E_RNA) where: Base-Base interactions energy: -313.239 where: short stacking energy: -146.769 Base-Backbone interact. energy: -0.103 local terms energy: -132.844240 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -17.426 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -43.884 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: 5, replica: 7 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -420.430088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.430088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.818254 (E_RNA) where: Base-Base interactions energy: -271.868 where: short stacking energy: -119.036 Base-Backbone interact. energy: -0.279 local terms energy: -148.671808 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -43.898 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: 6, replica: 2 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -418.884637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.884637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.464513 (E_RNA) where: Base-Base interactions energy: -285.794 where: short stacking energy: -123.898 Base-Backbone interact. energy: -0.093 local terms energy: -134.576909 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -37.339 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: 7, replica: 4 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -375.833797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.833797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.023096 (E_RNA) where: Base-Base interactions energy: -243.314 where: short stacking energy: -109.232 Base-Backbone interact. energy: -0.283 local terms energy: -132.425899 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -32.818 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: 9 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -388.581643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.581643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.125227 (E_RNA) where: Base-Base interactions energy: -257.492 where: short stacking energy: -126.595 Base-Backbone interact. energy: -0.657 local terms energy: -130.976455 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -36.589 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -354.654068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.654068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.046195 (E_RNA) where: Base-Base interactions energy: -240.465 where: short stacking energy: -108.442 Base-Backbone interact. energy: -0.206 local terms energy: -114.374271 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -27.743 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: 5 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -323.696804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.696804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.249518 (E_RNA) where: Base-Base interactions energy: -222.214 where: short stacking energy: -93.825 Base-Backbone interact. energy: -0.520 local terms energy: -101.514907 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -4.882 tors. eta vs tors. theta energy: -22.990 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: 1, replica: 8 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -475.683053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.683053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.843980 (E_RNA) where: Base-Base interactions energy: -331.119 where: short stacking energy: -138.730 Base-Backbone interact. energy: 0.289 local terms energy: -145.013878 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -38.643 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -445.295218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.295218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.452469 (E_RNA) where: Base-Base interactions energy: -308.447 where: short stacking energy: -138.199 Base-Backbone interact. energy: -1.023 local terms energy: -135.982044 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -43.189 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: 314 Temperature: 1.000000 Total energy: -459.074830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.074830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.376034 (E_RNA) where: Base-Base interactions energy: -304.274 where: short stacking energy: -148.219 Base-Backbone interact. energy: -0.006 local terms energy: -155.095630 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -43.456 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: 1 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -439.977381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.977381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.157691 (E_RNA) where: Base-Base interactions energy: -296.546 where: short stacking energy: -143.243 Base-Backbone interact. energy: -0.106 local terms energy: -143.506427 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -45.845 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: 314 Temperature: 1.100000 Total energy: -423.750733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.750733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.329939 (E_RNA) where: Base-Base interactions energy: -291.425 where: short stacking energy: -125.864 Base-Backbone interact. energy: -0.507 local terms energy: -132.398112 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -39.971 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: 6, replica: 7 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -410.522366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.522366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.313908 (E_RNA) where: Base-Base interactions energy: -274.507 where: short stacking energy: -120.631 Base-Backbone interact. energy: -0.058 local terms energy: -136.749367 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -36.533 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: 7, replica: 9 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -412.215259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.215259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.387841 (E_RNA) where: Base-Base interactions energy: -284.251 where: short stacking energy: -124.182 Base-Backbone interact. energy: -0.232 local terms energy: -127.904629 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -36.592 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -373.820591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.820591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.122423 (E_RNA) where: Base-Base interactions energy: -258.912 where: short stacking energy: -106.874 Base-Backbone interact. energy: 1.198 local terms energy: -116.408811 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -27.497 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: 3 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -340.660145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.660145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.219649 (E_RNA) where: Base-Base interactions energy: -223.572 where: short stacking energy: -100.396 Base-Backbone interact. energy: -1.004 local terms energy: -116.643951 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -26.071 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: 5 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -336.510748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.510748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.636102 (E_RNA) where: Base-Base interactions energy: -221.471 where: short stacking energy: -105.910 Base-Backbone interact. energy: -0.218 local terms energy: -114.946763 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -34.094 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -476.843851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.843851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.107992 (E_RNA) where: Base-Base interactions energy: -322.001 where: short stacking energy: -142.711 Base-Backbone interact. energy: -0.452 local terms energy: -154.654795 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -40.731 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -459.628869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.628869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.730099 (E_RNA) where: Base-Base interactions energy: -317.330 where: short stacking energy: -148.497 Base-Backbone interact. energy: -0.006 local terms energy: -143.394537 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -43.344 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: 3, replica: 10 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -443.635508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.635508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.801007 (E_RNA) where: Base-Base interactions energy: -303.241 where: short stacking energy: -136.694 Base-Backbone interact. energy: -0.292 local terms energy: -142.267747 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -41.321 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: 4, replica: 2 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -445.454975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.454975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.153773 (E_RNA) where: Base-Base interactions energy: -311.216 where: short stacking energy: -136.185 Base-Backbone interact. energy: -0.386 local terms energy: -134.552216 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -41.313 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: 5, replica: 1 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -423.813110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.813110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.053031 (E_RNA) where: Base-Base interactions energy: -286.979 where: short stacking energy: -127.608 Base-Backbone interact. energy: -0.323 local terms energy: -136.751952 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -38.817 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: 9 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -448.113689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.113689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.305576 (E_RNA) where: Base-Base interactions energy: -317.087 where: short stacking energy: -139.298 Base-Backbone interact. energy: -0.213 local terms energy: -131.005781 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -39.255 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -423.784590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.784590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.329732 (E_RNA) where: Base-Base interactions energy: -282.638 where: short stacking energy: -132.912 Base-Backbone interact. energy: -1.051 local terms energy: -140.640996 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -39.652 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -377.055560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.055560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.979965 (E_RNA) where: Base-Base interactions energy: -255.372 where: short stacking energy: -123.530 Base-Backbone interact. energy: -0.668 local terms energy: -122.939760 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -39.142 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: 9, replica: 3 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -363.830431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.830431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.030599 (E_RNA) where: Base-Base interactions energy: -239.545 where: short stacking energy: -115.615 Base-Backbone interact. energy: -0.492 local terms energy: -123.994458 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -34.823 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: 5 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -324.978662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.978662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.703461 (E_RNA) where: Base-Base interactions energy: -216.957 where: short stacking energy: -91.342 Base-Backbone interact. energy: 1.246 local terms energy: -109.992482 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -24.987 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -474.361732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.361732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.309878 (E_RNA) where: Base-Base interactions energy: -319.013 where: short stacking energy: -148.733 Base-Backbone interact. energy: -0.082 local terms energy: -156.215329 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -46.390 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -475.081748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.081748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.197267 (E_RNA) where: Base-Base interactions energy: -335.811 where: short stacking energy: -151.751 Base-Backbone interact. energy: 2.583 local terms energy: -141.968832 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -41.338 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: 2 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -450.192094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.192094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.672599 (E_RNA) where: Base-Base interactions energy: -311.162 where: short stacking energy: -143.548 Base-Backbone interact. energy: -0.379 local terms energy: -139.131198 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -39.269 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: 4, replica: 10 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -440.160292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.160292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.841629 (E_RNA) where: Base-Base interactions energy: -304.632 where: short stacking energy: -138.283 Base-Backbone interact. energy: -0.088 local terms energy: -137.121366 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -42.135 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: 9 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -430.120855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.120855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.189642 (E_RNA) where: Base-Base interactions energy: -293.654 where: short stacking energy: -135.071 Base-Backbone interact. energy: -0.351 local terms energy: -136.184256 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -41.870 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -429.950359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.950359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.075743 (E_RNA) where: Base-Base interactions energy: -292.415 where: short stacking energy: -135.334 Base-Backbone interact. energy: -0.296 local terms energy: -137.364238 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -44.948 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -395.593134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.593134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.944393 (E_RNA) where: Base-Base interactions energy: -274.474 where: short stacking energy: -117.261 Base-Backbone interact. energy: -0.223 local terms energy: -121.247223 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -21.856 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -36.623 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -393.264901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.264901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.003459 (E_RNA) where: Base-Base interactions energy: -265.943 where: short stacking energy: -118.083 Base-Backbone interact. energy: -0.511 local terms energy: -128.549660 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -31.282 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -370.809157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.809157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.903548 (E_RNA) where: Base-Base interactions energy: -252.327 where: short stacking energy: -123.910 Base-Backbone interact. energy: -1.406 local terms energy: -117.169902 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -34.241 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -321.776018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.776018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.435825 (E_RNA) where: Base-Base interactions energy: -205.504 where: short stacking energy: -85.905 Base-Backbone interact. energy: -0.881 local terms energy: -117.051281 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -26.478 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -471.478574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.478574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.857106 (E_RNA) where: Base-Base interactions energy: -326.575 where: short stacking energy: -155.330 Base-Backbone interact. energy: -0.285 local terms energy: -145.997185 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -44.427 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: 2, replica: 2 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -462.441689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.441689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.637846 (E_RNA) where: Base-Base interactions energy: -321.125 where: short stacking energy: -137.500 Base-Backbone interact. energy: -0.528 local terms energy: -140.984827 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -40.179 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -455.570482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.570482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.607866 (E_RNA) where: Base-Base interactions energy: -316.731 where: short stacking energy: -140.206 Base-Backbone interact. energy: -0.038 local terms energy: -138.838942 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -39.096 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -451.609701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.609701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.986504 (E_RNA) where: Base-Base interactions energy: -308.996 where: short stacking energy: -150.760 Base-Backbone interact. energy: -0.712 local terms energy: -142.278413 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -42.014 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: 5, replica: 10 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -442.324538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.324538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.545149 (E_RNA) where: Base-Base interactions energy: -303.608 where: short stacking energy: -128.017 Base-Backbone interact. energy: -0.250 local terms energy: -138.687069 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -36.162 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -431.822359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.822359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.067065 (E_RNA) where: Base-Base interactions energy: -294.122 where: short stacking energy: -140.009 Base-Backbone interact. energy: -0.450 local terms energy: -137.495047 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -24.199 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -40.073 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: 7 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -414.816059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.816059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.065680 (E_RNA) where: Base-Base interactions energy: -282.456 where: short stacking energy: -138.083 Base-Backbone interact. energy: -0.015 local terms energy: -132.595315 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -38.798 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: 3 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -360.804659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.804659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.094850 (E_RNA) where: Base-Base interactions energy: -246.557 where: short stacking energy: -99.198 Base-Backbone interact. energy: -0.512 local terms energy: -114.025968 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -26.991 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: 317 Temperature: 1.300000 Total energy: -366.996742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.996742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.350681 (E_RNA) where: Base-Base interactions energy: -254.210 where: short stacking energy: -112.139 Base-Backbone interact. energy: -0.296 local terms energy: -113.845140 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -32.741 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: 10, replica: 5 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -333.009265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.009265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.561630 (E_RNA) where: Base-Base interactions energy: -216.365 where: short stacking energy: -90.070 Base-Backbone interact. energy: -0.238 local terms energy: -116.958583 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -25.842 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: 318 Temperature: 0.900000 Total energy: -470.541256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.541256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.120216 (E_RNA) where: Base-Base interactions energy: -317.484 where: short stacking energy: -149.035 Base-Backbone interact. energy: -0.008 local terms energy: -153.628372 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -42.733 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: 2, replica: 2 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -451.978038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.978038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.260085 (E_RNA) where: Base-Base interactions energy: -311.042 where: short stacking energy: -131.645 Base-Backbone interact. energy: 0.190 local terms energy: -142.408673 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -38.538 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: 3, replica: 9 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -471.160161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.160161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.405211 (E_RNA) where: Base-Base interactions energy: -320.026 where: short stacking energy: -151.473 Base-Backbone interact. energy: -0.003 local terms energy: -151.376633 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -44.560 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -458.756854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.756854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.034163 (E_RNA) where: Base-Base interactions energy: -319.941 where: short stacking energy: -138.922 Base-Backbone interact. energy: 0.191 local terms energy: -139.284145 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -41.922 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: 10 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -441.046460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.046460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.526055 (E_RNA) where: Base-Base interactions energy: -306.569 where: short stacking energy: -132.386 Base-Backbone interact. energy: -0.301 local terms energy: -134.656585 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -38.775 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -418.447151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.447151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.297047 (E_RNA) where: Base-Base interactions energy: -281.017 where: short stacking energy: -132.720 Base-Backbone interact. energy: -0.007 local terms energy: -139.272275 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -43.915 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: 7, replica: 7 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -409.187384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.187384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.486930 (E_RNA) where: Base-Base interactions energy: -287.212 where: short stacking energy: -135.180 Base-Backbone interact. energy: -0.274 local terms energy: -124.000818 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -36.216 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: 3 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -369.834411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.834411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.266065 (E_RNA) where: Base-Base interactions energy: -239.040 where: short stacking energy: -109.901 Base-Backbone interact. energy: -1.126 local terms energy: -130.099757 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -34.279 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -343.517695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.517695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.139522 (E_RNA) where: Base-Base interactions energy: -229.242 where: short stacking energy: -100.906 Base-Backbone interact. energy: 0.443 local terms energy: -115.340722 where: bonds (distance) C4'-P energy: -11.770 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -28.964 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: 10, replica: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -358.955903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.955903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.673331 (E_RNA) where: Base-Base interactions energy: -236.038 where: short stacking energy: -109.046 Base-Backbone interact. energy: -0.442 local terms energy: -123.194039 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -28.887 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: 319 Temperature: 0.900000 Total energy: -468.040833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.040833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.050936 (E_RNA) where: Base-Base interactions energy: -318.785 where: short stacking energy: -143.211 Base-Backbone interact. energy: -0.097 local terms energy: -150.169598 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -47.089 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: 2, replica: 2 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -461.810771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.810771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.830149 (E_RNA) where: Base-Base interactions energy: -321.651 where: short stacking energy: -127.060 Base-Backbone interact. energy: -0.943 local terms energy: -141.236934 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -37.158 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -452.747802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.747802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.554149 (E_RNA) where: Base-Base interactions energy: -306.058 where: short stacking energy: -143.932 Base-Backbone interact. energy: -0.078 local terms energy: -149.418317 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -44.343 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: 4, replica: 10 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -449.059907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.059907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.176568 (E_RNA) where: Base-Base interactions energy: -311.024 where: short stacking energy: -137.509 Base-Backbone interact. energy: -0.315 local terms energy: -137.837309 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -39.050 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: 8 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -444.313730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.313730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.524594 (E_RNA) where: Base-Base interactions energy: -308.197 where: short stacking energy: -127.898 Base-Backbone interact. energy: -0.758 local terms energy: -135.569669 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -37.248 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: 7 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -416.338941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.338941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.660240 (E_RNA) where: Base-Base interactions energy: -289.217 where: short stacking energy: -128.089 Base-Backbone interact. energy: -0.011 local terms energy: -127.433139 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -39.960 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: 1 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -416.048744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.048744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.152745 (E_RNA) where: Base-Base interactions energy: -285.351 where: short stacking energy: -140.068 Base-Backbone interact. energy: -0.611 local terms energy: -130.190455 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -41.141 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: 3 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -396.821659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.821659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.018742 (E_RNA) where: Base-Base interactions energy: -270.389 where: short stacking energy: -123.404 Base-Backbone interact. energy: -0.124 local terms energy: -126.505479 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -39.194 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: 319 Temperature: 1.300000 Total energy: -321.366323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.366323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.628348 (E_RNA) where: Base-Base interactions energy: -231.610 where: short stacking energy: -99.765 Base-Backbone interact. energy: -0.487 local terms energy: -90.531972 where: bonds (distance) C4'-P energy: -12.638 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -18.488 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -24.563 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: 10, replica: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -362.521212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.521212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.350849 (E_RNA) where: Base-Base interactions energy: -243.454 where: short stacking energy: -123.083 Base-Backbone interact. energy: -0.283 local terms energy: -119.613931 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -35.381 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: 6 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -458.258814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.258814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.352841 (E_RNA) where: Base-Base interactions energy: -311.343 where: short stacking energy: -134.513 Base-Backbone interact. energy: 0.759 local terms energy: -147.768883 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -40.705 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -466.070511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.070511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.107342 (E_RNA) where: Base-Base interactions energy: -317.728 where: short stacking energy: -134.889 Base-Backbone interact. energy: -0.994 local terms energy: -147.385167 where: bonds (distance) C4'-P energy: -30.245 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -36.037 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: 9 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -452.132543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.132543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.398780 (E_RNA) where: Base-Base interactions energy: -308.458 where: short stacking energy: -149.721 Base-Backbone interact. energy: 2.225 local terms energy: -146.165556 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -42.159 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -444.069101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.069101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.729977 (E_RNA) where: Base-Base interactions energy: -308.617 where: short stacking energy: -137.400 Base-Backbone interact. energy: -0.323 local terms energy: -135.790426 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -38.413 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: 5, replica: 7 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -429.163051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.163051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.800730 (E_RNA) where: Base-Base interactions energy: -292.463 where: short stacking energy: -135.195 Base-Backbone interact. energy: -0.003 local terms energy: -137.334973 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -44.079 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: 6, replica: 8 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -437.271049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.271049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.601080 (E_RNA) where: Base-Base interactions energy: -314.038 where: short stacking energy: -135.754 Base-Backbone interact. energy: -0.329 local terms energy: -123.233487 where: bonds (distance) C4'-P energy: -16.685 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -39.956 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: 1 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -424.942277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.942277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.468609 (E_RNA) where: Base-Base interactions energy: -290.091 where: short stacking energy: -133.503 Base-Backbone interact. energy: -0.747 local terms energy: -134.630785 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -39.759 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: 8, replica: 3 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -370.744786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.744786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.899611 (E_RNA) where: Base-Base interactions energy: -255.773 where: short stacking energy: -108.688 Base-Backbone interact. energy: -0.558 local terms energy: -114.568999 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -18.832 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -31.168 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: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -371.359612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.359612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.660832 (E_RNA) where: Base-Base interactions energy: -255.124 where: short stacking energy: -108.621 Base-Backbone interact. energy: 0.103 local terms energy: -116.639788 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -28.905 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: 10, replica: 5 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -344.963165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.963165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.771647 (E_RNA) where: Base-Base interactions energy: -234.566 where: short stacking energy: -107.761 Base-Backbone interact. energy: -0.132 local terms energy: -111.073629 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -9.272 tors. eta vs tors. theta energy: -34.858 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: 1, replica: 6 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -457.544983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.544983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.304151 (E_RNA) where: Base-Base interactions energy: -309.118 where: short stacking energy: -142.604 Base-Backbone interact. energy: -0.359 local terms energy: -149.827380 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -41.371 Dist. restrs. and SS energy: 1.759 (S_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: 321 Temperature: 0.950000 Total energy: -459.539821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.539821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.748104 (E_RNA) where: Base-Base interactions energy: -311.861 where: short stacking energy: -125.832 Base-Backbone interact. energy: -0.308 local terms energy: -147.579776 where: bonds (distance) C4'-P energy: -30.187 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -38.437 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -450.354018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.354018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.497196 (E_RNA) where: Base-Base interactions energy: -305.090 where: short stacking energy: -145.488 Base-Backbone interact. energy: -0.217 local terms energy: -145.190444 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -45.453 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -461.286295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.286295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.316894 (E_RNA) where: Base-Base interactions energy: -324.728 where: short stacking energy: -141.637 Base-Backbone interact. energy: -0.420 local terms energy: -136.168969 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -36.903 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -423.445564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.445564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.394320 (E_RNA) where: Base-Base interactions energy: -288.766 where: short stacking energy: -131.601 Base-Backbone interact. energy: -0.059 local terms energy: -135.569382 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -41.357 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -436.365454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.365454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.584518 (E_RNA) where: Base-Base interactions energy: -299.126 where: short stacking energy: -136.684 Base-Backbone interact. energy: -0.010 local terms energy: -137.448881 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -15.076 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -44.183 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: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -410.171375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.171375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.456449 (E_RNA) where: Base-Base interactions energy: -281.351 where: short stacking energy: -127.867 Base-Backbone interact. energy: -0.033 local terms energy: -131.072008 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -39.282 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -379.136950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.136950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.385837 (E_RNA) where: Base-Base interactions energy: -257.601 where: short stacking energy: -120.695 Base-Backbone interact. energy: -0.821 local terms energy: -120.963959 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -34.380 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -352.442736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.442736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.631423 (E_RNA) where: Base-Base interactions energy: -233.460 where: short stacking energy: -101.704 Base-Backbone interact. energy: -0.127 local terms energy: -119.044257 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -30.389 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: 5 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -345.440348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.440348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.882368 (E_RNA) where: Base-Base interactions energy: -234.675 where: short stacking energy: -91.543 Base-Backbone interact. energy: -0.707 local terms energy: -110.499925 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -27.668 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -474.012538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.012538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.934639 (E_RNA) where: Base-Base interactions energy: -327.528 where: short stacking energy: -137.916 Base-Backbone interact. energy: -0.564 local terms energy: -146.842199 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -40.295 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: 2, replica: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -469.682765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.682765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.920362 (E_RNA) where: Base-Base interactions energy: -322.474 where: short stacking energy: -145.652 Base-Backbone interact. energy: -0.398 local terms energy: -148.047675 where: bonds (distance) C4'-P energy: -30.174 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -43.416 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: 3, replica: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -454.577837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.577837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.914924 (E_RNA) where: Base-Base interactions energy: -306.427 where: short stacking energy: -152.525 Base-Backbone interact. energy: -0.003 local terms energy: -148.485176 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -44.366 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: 10 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -459.511519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.511519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.968874 (E_RNA) where: Base-Base interactions energy: -320.500 where: short stacking energy: -135.321 Base-Backbone interact. energy: -0.107 local terms energy: -139.362289 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -36.898 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -437.460972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.460972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.086510 (E_RNA) where: Base-Base interactions energy: -293.360 where: short stacking energy: -130.940 Base-Backbone interact. energy: -0.892 local terms energy: -144.835066 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -41.760 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: 6, replica: 7 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -398.461289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.461289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.669711 (E_RNA) where: Base-Base interactions energy: -262.651 where: short stacking energy: -118.474 Base-Backbone interact. energy: -0.435 local terms energy: -135.583647 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -34.696 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: 7, replica: 8 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -400.298771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.298771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.836272 (E_RNA) where: Base-Base interactions energy: -266.298 where: short stacking energy: -120.545 Base-Backbone interact. energy: -0.793 local terms energy: -134.745424 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -41.958 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: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -376.902267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.902267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.435999 (E_RNA) where: Base-Base interactions energy: -251.193 where: short stacking energy: -125.320 Base-Backbone interact. energy: -0.129 local terms energy: -126.113754 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -39.222 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: 5 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -348.662682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.662682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.817274 (E_RNA) where: Base-Base interactions energy: -232.845 where: short stacking energy: -85.480 Base-Backbone interact. energy: -0.207 local terms energy: -116.764932 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -23.457 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -343.376300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.376300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.167215 (E_RNA) where: Base-Base interactions energy: -240.893 where: short stacking energy: -100.281 Base-Backbone interact. energy: -0.971 local terms energy: -102.303121 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -22.077 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -28.083 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -473.926564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.926564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.461729 (E_RNA) where: Base-Base interactions energy: -327.684 where: short stacking energy: -140.407 Base-Backbone interact. energy: -0.182 local terms energy: -146.595985 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -36.565 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: 2, replica: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -446.266967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.266967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.723845 (E_RNA) where: Base-Base interactions energy: -303.151 where: short stacking energy: -137.064 Base-Backbone interact. energy: -0.321 local terms energy: -144.251708 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -41.193 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: 3, replica: 9 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -454.718281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.718281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.854951 (E_RNA) where: Base-Base interactions energy: -299.858 where: short stacking energy: -146.458 Base-Backbone interact. energy: -0.544 local terms energy: -154.453477 where: bonds (distance) C4'-P energy: -30.741 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -45.053 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: 10 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -454.229166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.229166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.449601 (E_RNA) where: Base-Base interactions energy: -310.179 where: short stacking energy: -129.797 Base-Backbone interact. energy: -0.749 local terms energy: -143.522204 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -39.516 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: 5, replica: 1 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -425.281686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.281686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.612209 (E_RNA) where: Base-Base interactions energy: -293.622 where: short stacking energy: -136.569 Base-Backbone interact. energy: -0.091 local terms energy: -133.899215 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -42.126 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -424.179883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.179883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.226568 (E_RNA) where: Base-Base interactions energy: -294.395 where: short stacking energy: -143.884 Base-Backbone interact. energy: -0.005 local terms energy: -129.826892 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -41.131 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: 7 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -403.921150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.921150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.753602 (E_RNA) where: Base-Base interactions energy: -289.222 where: short stacking energy: -133.472 Base-Backbone interact. energy: -0.035 local terms energy: -116.495919 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -14.619 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -11.458 tors. eta vs tors. theta energy: -42.749 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -409.885155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.885155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.982297 (E_RNA) where: Base-Base interactions energy: -284.842 where: short stacking energy: -117.975 Base-Backbone interact. energy: -0.158 local terms energy: -124.983061 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -32.621 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -356.292670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.292670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.750152 (E_RNA) where: Base-Base interactions energy: -237.422 where: short stacking energy: -114.979 Base-Backbone interact. energy: -0.699 local terms energy: -118.629544 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -30.492 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -347.155885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.155885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.573749 (E_RNA) where: Base-Base interactions energy: -245.099 where: short stacking energy: -97.976 Base-Backbone interact. energy: 2.985 local terms energy: -107.459593 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -22.155 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -26.365 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: 1, replica: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -463.761680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.761680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.211160 (E_RNA) where: Base-Base interactions energy: -311.664 where: short stacking energy: -142.236 Base-Backbone interact. energy: -0.107 local terms energy: -152.440188 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -45.563 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -461.231335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.231335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.941492 (E_RNA) where: Base-Base interactions energy: -319.866 where: short stacking energy: -137.103 Base-Backbone interact. energy: -0.528 local terms energy: -141.548127 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -36.698 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: 3, replica: 9 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -448.004885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.004885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.114904 (E_RNA) where: Base-Base interactions energy: -298.291 where: short stacking energy: -138.980 Base-Backbone interact. energy: -0.634 local terms energy: -149.189817 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -45.413 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: 10 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -438.821939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.821939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.081432 (E_RNA) where: Base-Base interactions energy: -313.717 where: short stacking energy: -128.474 Base-Backbone interact. energy: -0.434 local terms energy: -124.930424 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -10.208 tors. eta vs tors. theta energy: -38.579 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: 8 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -415.621698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.621698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.266599 (E_RNA) where: Base-Base interactions energy: -283.676 where: short stacking energy: -131.121 Base-Backbone interact. energy: -0.003 local terms energy: -132.587669 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -39.938 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -415.480638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.480638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.995963 (E_RNA) where: Base-Base interactions energy: -276.617 where: short stacking energy: -116.493 Base-Backbone interact. energy: -0.131 local terms energy: -139.248207 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -41.484 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: 324 Temperature: 1.200000 Total energy: -394.973830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.973830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.450328 (E_RNA) where: Base-Base interactions energy: -270.060 where: short stacking energy: -120.854 Base-Backbone interact. energy: -0.068 local terms energy: -126.322760 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -39.257 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -392.851906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.851906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.541435 (E_RNA) where: Base-Base interactions energy: -281.376 where: short stacking energy: -116.576 Base-Backbone interact. energy: 0.152 local terms energy: -114.318090 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -29.578 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -379.693918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.693918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.723780 (E_RNA) where: Base-Base interactions energy: -257.122 where: short stacking energy: -112.069 Base-Backbone interact. energy: -0.612 local terms energy: -121.990294 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -32.371 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: 5 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -348.111288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.111288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.651418 (E_RNA) where: Base-Base interactions energy: -229.066 where: short stacking energy: -116.578 Base-Backbone interact. energy: -0.224 local terms energy: -119.360682 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -34.960 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -468.448856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.448856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.608567 (E_RNA) where: Base-Base interactions energy: -311.142 where: short stacking energy: -141.970 Base-Backbone interact. energy: -0.291 local terms energy: -157.175986 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -31.914 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -44.827 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: 325 Temperature: 0.950000 Total energy: -462.390289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.390289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.553051 (E_RNA) where: Base-Base interactions energy: -311.322 where: short stacking energy: -151.269 Base-Backbone interact. energy: -0.044 local terms energy: -151.187204 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -45.414 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: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -462.283862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.283862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.416930 (E_RNA) where: Base-Base interactions energy: -328.987 where: short stacking energy: -136.868 Base-Backbone interact. energy: -0.366 local terms energy: -133.063571 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -35.962 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: 8 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -427.456588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.456588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.850574 (E_RNA) where: Base-Base interactions energy: -295.429 where: short stacking energy: -133.292 Base-Backbone interact. energy: 0.101 local terms energy: -132.522754 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -38.580 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: 5, replica: 10 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -432.817297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.817297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.969980 (E_RNA) where: Base-Base interactions energy: -309.221 where: short stacking energy: -130.193 Base-Backbone interact. energy: -0.374 local terms energy: -123.374929 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -35.057 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: 6, replica: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -384.361660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.361660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.594798 (E_RNA) where: Base-Base interactions energy: -248.254 where: short stacking energy: -127.404 Base-Backbone interact. energy: -0.041 local terms energy: -136.299284 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -40.801 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -412.683242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.683242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.964292 (E_RNA) where: Base-Base interactions energy: -284.151 where: short stacking energy: -138.803 Base-Backbone interact. energy: -0.002 local terms energy: -128.810822 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -41.694 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -364.599638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.599638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.004742 (E_RNA) where: Base-Base interactions energy: -242.164 where: short stacking energy: -114.957 Base-Backbone interact. energy: -0.343 local terms energy: -122.497799 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -32.208 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: 4 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -367.130375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.130375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.640039 (E_RNA) where: Base-Base interactions energy: -238.175 where: short stacking energy: -121.928 Base-Backbone interact. energy: -0.360 local terms energy: -129.105377 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -37.170 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: 5 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -358.388182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.388182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.321085 (E_RNA) where: Base-Base interactions energy: -248.566 where: short stacking energy: -110.034 Base-Backbone interact. energy: -0.161 local terms energy: -110.593664 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -28.660 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -478.258607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.258607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.699494 (E_RNA) where: Base-Base interactions energy: -320.674 where: short stacking energy: -157.941 Base-Backbone interact. energy: -0.887 local terms energy: -157.138161 where: bonds (distance) C4'-P energy: -29.988 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -45.751 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: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -470.357731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.357731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.396558 (E_RNA) where: Base-Base interactions energy: -320.071 where: short stacking energy: -157.342 Base-Backbone interact. energy: -0.267 local terms energy: -150.058567 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -43.922 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -452.063938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.063938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.892315 (E_RNA) where: Base-Base interactions energy: -306.937 where: short stacking energy: -138.042 Base-Backbone interact. energy: -0.887 local terms energy: -145.067974 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -44.654 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: 4, replica: 2 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -452.330836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.330836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.757164 (E_RNA) where: Base-Base interactions energy: -321.611 where: short stacking energy: -133.332 Base-Backbone interact. energy: -0.213 local terms energy: -130.933196 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -37.692 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: 5, replica: 10 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -429.128690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.128690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.299674 (E_RNA) where: Base-Base interactions energy: -296.729 where: short stacking energy: -123.124 Base-Backbone interact. energy: -1.005 local terms energy: -131.565824 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -33.228 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -392.361932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.361932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.142609 (E_RNA) where: Base-Base interactions energy: -264.973 where: short stacking energy: -113.318 Base-Backbone interact. energy: -1.186 local terms energy: -126.984042 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -34.756 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: 7, replica: 1 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -405.487246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.487246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.953795 (E_RNA) where: Base-Base interactions energy: -281.863 where: short stacking energy: -124.751 Base-Backbone interact. energy: -0.595 local terms energy: -123.496164 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -34.169 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: 3 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -362.411339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.411339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.610917 (E_RNA) where: Base-Base interactions energy: -246.868 where: short stacking energy: -105.163 Base-Backbone interact. energy: -0.317 local terms energy: -115.425806 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -23.623 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: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -370.230416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.230416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.138599 (E_RNA) where: Base-Base interactions energy: -254.884 where: short stacking energy: -111.929 Base-Backbone interact. energy: -0.590 local terms energy: -115.664489 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -28.831 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -363.925079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.925079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.232722 (E_RNA) where: Base-Base interactions energy: -252.359 where: short stacking energy: -120.360 Base-Backbone interact. energy: -0.008 local terms energy: -111.866137 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -31.380 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: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -464.847583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.847583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.037387 (E_RNA) where: Base-Base interactions energy: -323.971 where: short stacking energy: -152.094 Base-Backbone interact. energy: -0.004 local terms energy: -141.062318 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -44.492 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: 327 Temperature: 0.950000 Total energy: -460.281176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.281176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.561312 (E_RNA) where: Base-Base interactions energy: -324.860 where: short stacking energy: -155.241 Base-Backbone interact. energy: -0.297 local terms energy: -136.404400 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -47.076 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: 3, replica: 6 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -463.580689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.580689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.848656 (E_RNA) where: Base-Base interactions energy: -312.579 where: short stacking energy: -151.751 Base-Backbone interact. energy: -0.177 local terms energy: -151.093054 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -44.863 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -447.584575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.584575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.881416 (E_RNA) where: Base-Base interactions energy: -315.778 where: short stacking energy: -128.098 Base-Backbone interact. energy: -0.774 local terms energy: -131.328876 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -35.666 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: 5, replica: 10 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -431.537273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.537273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.751152 (E_RNA) where: Base-Base interactions energy: -296.031 where: short stacking energy: -121.457 Base-Backbone interact. energy: -0.042 local terms energy: -135.677903 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -39.070 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -417.464326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.464326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.999970 (E_RNA) where: Base-Base interactions energy: -274.095 where: short stacking energy: -126.260 Base-Backbone interact. energy: -0.175 local terms energy: -143.730448 where: bonds (distance) C4'-P energy: -29.570 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -38.722 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -394.142088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.142088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.256648 (E_RNA) where: Base-Base interactions energy: -278.943 where: short stacking energy: -120.075 Base-Backbone interact. energy: -0.332 local terms energy: -116.981479 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -33.768 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: 8, replica: 3 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -382.404343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.404343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.831232 (E_RNA) where: Base-Base interactions energy: -257.118 where: short stacking energy: -113.669 Base-Backbone interact. energy: -0.222 local terms energy: -125.490822 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -34.590 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: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -359.560602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.560602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.560794 (E_RNA) where: Base-Base interactions energy: -236.451 where: short stacking energy: -100.548 Base-Backbone interact. energy: -0.184 local terms energy: -124.925386 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -30.978 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -360.578174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.578174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.845344 (E_RNA) where: Base-Base interactions energy: -236.807 where: short stacking energy: -113.651 Base-Backbone interact. energy: -0.822 local terms energy: -123.216300 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -33.805 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: 1, replica: 8 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -470.439501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.439501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.812195 (E_RNA) where: Base-Base interactions energy: -330.000 where: short stacking energy: -127.800 Base-Backbone interact. energy: -0.105 local terms energy: -141.707138 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -39.168 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: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -461.894440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.894440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.055789 (E_RNA) where: Base-Base interactions energy: -308.060 where: short stacking energy: -140.801 Base-Backbone interact. energy: -0.009 local terms energy: -153.986757 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -42.519 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -456.452423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.452423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.491551 (E_RNA) where: Base-Base interactions energy: -310.608 where: short stacking energy: -143.141 Base-Backbone interact. energy: -0.005 local terms energy: -145.878344 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -44.672 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -451.356745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.356745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.441934 (E_RNA) where: Base-Base interactions energy: -314.522 where: short stacking energy: -132.398 Base-Backbone interact. energy: -0.799 local terms energy: -136.121030 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -37.798 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -437.031201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.031201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.064862 (E_RNA) where: Base-Base interactions energy: -311.029 where: short stacking energy: -133.366 Base-Backbone interact. energy: -1.407 local terms energy: -124.628820 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -37.740 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -401.034161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.034161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.300745 (E_RNA) where: Base-Base interactions energy: -266.257 where: short stacking energy: -132.273 Base-Backbone interact. energy: -0.532 local terms energy: -134.511978 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -41.298 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: 7 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -392.313928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.313928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.252789 (E_RNA) where: Base-Base interactions energy: -271.564 where: short stacking energy: -115.312 Base-Backbone interact. energy: 1.248 local terms energy: -123.937565 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -30.590 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -390.359736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.359736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.694662 (E_RNA) where: Base-Base interactions energy: -265.003 where: short stacking energy: -134.426 Base-Backbone interact. energy: -0.423 local terms energy: -125.268985 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -37.164 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -361.997182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.997182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.472600 (E_RNA) where: Base-Base interactions energy: -244.379 where: short stacking energy: -102.041 Base-Backbone interact. energy: 2.827 local terms energy: -120.920585 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -29.533 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: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -353.421390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.421390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.736879 (E_RNA) where: Base-Base interactions energy: -224.704 where: short stacking energy: -104.797 Base-Backbone interact. energy: -0.734 local terms energy: -128.299245 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -32.844 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: 1, replica: 8 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -474.112662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.112662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.691990 (E_RNA) where: Base-Base interactions energy: -329.259 where: short stacking energy: -126.122 Base-Backbone interact. energy: -1.263 local terms energy: -145.170304 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -40.656 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -469.024677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.024677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.170492 (E_RNA) where: Base-Base interactions energy: -317.490 where: short stacking energy: -158.406 Base-Backbone interact. energy: -0.286 local terms energy: -151.394580 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -43.448 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -460.547335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.547335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.641814 (E_RNA) where: Base-Base interactions energy: -312.685 where: short stacking energy: -144.098 Base-Backbone interact. energy: -0.003 local terms energy: -147.953882 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -43.746 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: 10 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -449.153128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.153128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.287518 (E_RNA) where: Base-Base interactions energy: -304.628 where: short stacking energy: -126.860 Base-Backbone interact. energy: -0.214 local terms energy: -144.445947 where: bonds (distance) C4'-P energy: -29.466 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -35.600 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: 2 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -423.546530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.546530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.013260 (E_RNA) where: Base-Base interactions energy: -293.300 where: short stacking energy: -131.995 Base-Backbone interact. energy: -0.041 local terms energy: -131.672004 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -40.189 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: 6, replica: 7 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -413.610883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.610883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.750584 (E_RNA) where: Base-Base interactions energy: -283.718 where: short stacking energy: -120.642 Base-Backbone interact. energy: -0.052 local terms energy: -131.981201 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -34.555 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: 7, replica: 1 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -391.270446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.270446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.470074 (E_RNA) where: Base-Base interactions energy: -270.306 where: short stacking energy: -104.696 Base-Backbone interact. energy: -0.316 local terms energy: -120.847766 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -29.553 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -359.689617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.689617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.027814 (E_RNA) where: Base-Base interactions energy: -240.378 where: short stacking energy: -117.063 Base-Backbone interact. energy: 1.719 local terms energy: -121.369014 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -31.592 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: 3 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -376.331260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.331260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.944048 (E_RNA) where: Base-Base interactions energy: -256.472 where: short stacking energy: -119.012 Base-Backbone interact. energy: 0.826 local terms energy: -121.298332 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -35.621 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: 10, replica: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -337.650349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.650349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.959128 (E_RNA) where: Base-Base interactions energy: -229.099 where: short stacking energy: -102.034 Base-Backbone interact. energy: -1.555 local terms energy: -107.305277 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -20.742 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -26.344 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -468.144356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.144356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.355069 (E_RNA) where: Base-Base interactions energy: -310.818 where: short stacking energy: -151.223 Base-Backbone interact. energy: -0.340 local terms energy: -157.197845 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -45.981 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: 8 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -468.858444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.858444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.216076 (E_RNA) where: Base-Base interactions energy: -325.495 where: short stacking energy: -135.999 Base-Backbone interact. energy: -0.318 local terms energy: -143.403395 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -40.254 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: 10 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -446.552393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.552393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.612679 (E_RNA) where: Base-Base interactions energy: -305.854 where: short stacking energy: -129.959 Base-Backbone interact. energy: -0.424 local terms energy: -140.334329 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -36.218 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: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -445.923264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.923264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.402948 (E_RNA) where: Base-Base interactions energy: -297.949 where: short stacking energy: -143.707 Base-Backbone interact. energy: -1.342 local terms energy: -147.111276 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -43.863 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: 5, replica: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -429.763677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.763677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.215747 (E_RNA) where: Base-Base interactions energy: -284.704 where: short stacking energy: -136.785 Base-Backbone interact. energy: -0.353 local terms energy: -145.158423 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -41.841 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -401.145020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.145020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.549318 (E_RNA) where: Base-Base interactions energy: -273.824 where: short stacking energy: -126.712 Base-Backbone interact. energy: -0.422 local terms energy: -127.303521 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -35.850 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -358.509590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.509590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.530947 (E_RNA) where: Base-Base interactions energy: -247.842 where: short stacking energy: -105.806 Base-Backbone interact. energy: -0.303 local terms energy: -110.386029 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -30.488 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -374.828976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.828976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.118908 (E_RNA) where: Base-Base interactions energy: -255.975 where: short stacking energy: -118.213 Base-Backbone interact. energy: 0.352 local terms energy: -119.495371 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -29.106 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: 3 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -349.215769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.215769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.225111 (E_RNA) where: Base-Base interactions energy: -239.828 where: short stacking energy: -105.841 Base-Backbone interact. energy: -0.133 local terms energy: -110.263977 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -30.932 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -337.885612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.885612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.271706 (E_RNA) where: Base-Base interactions energy: -232.560 where: short stacking energy: -103.690 Base-Backbone interact. energy: -0.414 local terms energy: -108.297166 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -26.189 Dist. restrs. and SS energy: 3.386 (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: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -469.392959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.392959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.470531 (E_RNA) where: Base-Base interactions energy: -318.062 where: short stacking energy: -147.555 Base-Backbone interact. energy: -0.008 local terms energy: -151.400067 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -44.698 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -456.282438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.282438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.314107 (E_RNA) where: Base-Base interactions energy: -312.579 where: short stacking energy: -134.340 Base-Backbone interact. energy: -0.274 local terms energy: -143.460413 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -39.679 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -449.126635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.126635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.347192 (E_RNA) where: Base-Base interactions energy: -312.523 where: short stacking energy: -136.583 Base-Backbone interact. energy: -0.875 local terms energy: -135.949824 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -37.673 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -448.937760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.937760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.163565 (E_RNA) where: Base-Base interactions energy: -297.956 where: short stacking energy: -138.955 Base-Backbone interact. energy: 1.110 local terms energy: -152.318185 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -46.248 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -421.795846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.795846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.144474 (E_RNA) where: Base-Base interactions energy: -275.211 where: short stacking energy: -128.243 Base-Backbone interact. energy: -0.173 local terms energy: -146.760049 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -41.109 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -384.117839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.117839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.350769 (E_RNA) where: Base-Base interactions energy: -267.161 where: short stacking energy: -129.214 Base-Backbone interact. energy: -0.022 local terms energy: -121.168540 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -38.677 Dist. restrs. and SS energy: 4.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -391.179521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.179521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.204386 (E_RNA) where: Base-Base interactions energy: -266.188 where: short stacking energy: -124.222 Base-Backbone interact. energy: -0.285 local terms energy: -125.731303 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -22.055 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -38.311 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -382.955209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.955209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.266474 (E_RNA) where: Base-Base interactions energy: -245.485 where: short stacking energy: -101.699 Base-Backbone interact. energy: -0.968 local terms energy: -136.812606 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -35.190 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: 9, replica: 1 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -361.955282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.955282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.461121 (E_RNA) where: Base-Base interactions energy: -228.951 where: short stacking energy: -111.957 Base-Backbone interact. energy: -0.058 local terms energy: -133.452024 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -28.726 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -341.995498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.995498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.272858 (E_RNA) where: Base-Base interactions energy: -232.656 where: short stacking energy: -108.498 Base-Backbone interact. energy: 0.091 local terms energy: -109.708145 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: -31.756 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -466.722885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.722885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.909431 (E_RNA) where: Base-Base interactions energy: -314.313 where: short stacking energy: -152.235 Base-Backbone interact. energy: -0.440 local terms energy: -152.156199 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -45.051 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -453.747183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.747183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.869349 (E_RNA) where: Base-Base interactions energy: -308.034 where: short stacking energy: -130.430 Base-Backbone interact. energy: -0.321 local terms energy: -145.513954 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -37.050 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: 8 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -457.087680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.087680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.058498 (E_RNA) where: Base-Base interactions energy: -316.717 where: short stacking energy: -127.605 Base-Backbone interact. energy: -0.409 local terms energy: -140.932108 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -38.062 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -437.629040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.629040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.838268 (E_RNA) where: Base-Base interactions energy: -299.578 where: short stacking energy: -140.899 Base-Backbone interact. energy: 0.023 local terms energy: -138.283256 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -41.125 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: 5, replica: 7 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -424.675975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.675975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.823318 (E_RNA) where: Base-Base interactions energy: -290.568 where: short stacking energy: -134.279 Base-Backbone interact. energy: -0.102 local terms energy: -136.153187 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -38.626 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: 5 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -396.982944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.982944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.052585 (E_RNA) where: Base-Base interactions energy: -290.216 where: short stacking energy: -117.830 Base-Backbone interact. energy: -0.995 local terms energy: -109.841349 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -17.088 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -26.502 Dist. restrs. and SS energy: 4.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -421.014849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.014849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.150710 (E_RNA) where: Base-Base interactions energy: -307.583 where: short stacking energy: -126.622 Base-Backbone interact. energy: -0.444 local terms energy: -113.123525 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -32.922 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -396.601581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.601581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.093322 (E_RNA) where: Base-Base interactions energy: -265.826 where: short stacking energy: -125.235 Base-Backbone interact. energy: -0.199 local terms energy: -131.068325 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -40.000 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: 4 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -358.785997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.785997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.447182 (E_RNA) where: Base-Base interactions energy: -251.034 where: short stacking energy: -111.577 Base-Backbone interact. energy: 0.155 local terms energy: -109.568015 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -21.950 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -32.546 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -375.757480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.757480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.042214 (E_RNA) where: Base-Base interactions energy: -257.513 where: short stacking energy: -131.935 Base-Backbone interact. energy: -0.370 local terms energy: -120.158930 where: bonds (distance) C4'-P energy: -13.449 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -35.785 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -465.896993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.896993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.341635 (E_RNA) where: Base-Base interactions energy: -312.496 where: short stacking energy: -145.956 Base-Backbone interact. energy: -0.603 local terms energy: -153.242752 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -43.493 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -469.686648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.686648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.869108 (E_RNA) where: Base-Base interactions energy: -324.508 where: short stacking energy: -145.920 Base-Backbone interact. energy: -0.509 local terms energy: -144.852126 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -41.231 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: 3, replica: 10 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -455.209409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.209409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.227434 (E_RNA) where: Base-Base interactions energy: -306.996 where: short stacking energy: -130.193 Base-Backbone interact. energy: 0.218 local terms energy: -148.448511 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -37.548 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -434.153061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.153061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.859030 (E_RNA) where: Base-Base interactions energy: -302.139 where: short stacking energy: -138.596 Base-Backbone interact. energy: -0.191 local terms energy: -133.528351 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -37.278 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -434.083840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.083840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.470554 (E_RNA) where: Base-Base interactions energy: -294.243 where: short stacking energy: -132.039 Base-Backbone interact. energy: 0.003 local terms energy: -140.231114 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -43.498 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: 6, replica: 3 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -431.650081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.650081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.088844 (E_RNA) where: Base-Base interactions energy: -307.888 where: short stacking energy: -129.637 Base-Backbone interact. energy: -0.305 local terms energy: -123.895562 where: bonds (distance) C4'-P energy: -14.436 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -39.422 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: 5 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -397.099046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.099046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.979453 (E_RNA) where: Base-Base interactions energy: -279.788 where: short stacking energy: -116.352 Base-Backbone interact. energy: -0.915 local terms energy: -120.276641 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -26.604 Dist. restrs. and SS energy: 3.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -367.327234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.327234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.748765 (E_RNA) where: Base-Base interactions energy: -257.085 where: short stacking energy: -117.083 Base-Backbone interact. energy: -0.938 local terms energy: -109.725773 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -17.363 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -33.814 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -366.557568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.557568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.290285 (E_RNA) where: Base-Base interactions energy: -259.508 where: short stacking energy: -114.134 Base-Backbone interact. energy: -0.236 local terms energy: -108.545700 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -16.714 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -9.663 tors. eta vs tors. theta energy: -32.190 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: 10, replica: 1 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -347.318848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.318848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.260447 (E_RNA) where: Base-Base interactions energy: -221.850 where: short stacking energy: -93.825 Base-Backbone interact. energy: -0.590 local terms energy: -125.820759 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -31.522 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: 1, replica: 8 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -466.581058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.581058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.847152 (E_RNA) where: Base-Base interactions energy: -324.319 where: short stacking energy: -144.774 Base-Backbone interact. energy: -0.554 local terms energy: -141.974131 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -41.272 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: 2, replica: 6 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -465.821071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.821071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.641184 (E_RNA) where: Base-Base interactions energy: -309.931 where: short stacking energy: -145.687 Base-Backbone interact. energy: -0.003 local terms energy: -156.706612 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -46.018 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -447.982192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.982192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.074116 (E_RNA) where: Base-Base interactions energy: -312.918 where: short stacking energy: -132.753 Base-Backbone interact. energy: -0.855 local terms energy: -134.301390 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -38.925 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: 334 Temperature: 1.050000 Total energy: -445.915941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.915941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.108098 (E_RNA) where: Base-Base interactions energy: -301.433 where: short stacking energy: -141.627 Base-Backbone interact. energy: -0.794 local terms energy: -143.881413 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -39.657 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -440.969918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.969918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.283461 (E_RNA) where: Base-Base interactions energy: -299.985 where: short stacking energy: -133.097 Base-Backbone interact. energy: -0.014 local terms energy: -142.284374 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -42.594 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: 6, replica: 3 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -384.388287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.388287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.715139 (E_RNA) where: Base-Base interactions energy: -267.468 where: short stacking energy: -120.593 Base-Backbone interact. energy: 0.608 local terms energy: -117.855470 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -33.703 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: 2 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -404.970354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.970354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.066911 (E_RNA) where: Base-Base interactions energy: -273.460 where: short stacking energy: -128.915 Base-Backbone interact. energy: 0.164 local terms energy: -131.770378 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -39.530 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -394.520394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.520394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.997042 (E_RNA) where: Base-Base interactions energy: -283.682 where: short stacking energy: -122.370 Base-Backbone interact. energy: -0.184 local terms energy: -115.130460 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -30.997 Dist. restrs. and SS energy: 4.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -366.374273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.374273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.507660 (E_RNA) where: Base-Base interactions energy: -249.182 where: short stacking energy: -111.624 Base-Backbone interact. energy: -0.266 local terms energy: -118.059443 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -31.991 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: 10, replica: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -339.462899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.462899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.760879 (E_RNA) where: Base-Base interactions energy: -230.355 where: short stacking energy: -101.165 Base-Backbone interact. energy: -1.055 local terms energy: -108.350219 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -22.734 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: 8 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -471.746422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.746422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.784408 (E_RNA) where: Base-Base interactions energy: -323.473 where: short stacking energy: -140.347 Base-Backbone interact. energy: 0.422 local terms energy: -148.733108 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -43.665 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -455.191291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.191291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.453600 (E_RNA) where: Base-Base interactions energy: -305.510 where: short stacking energy: -130.248 Base-Backbone interact. energy: -0.354 local terms energy: -149.589511 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -34.573 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: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -464.502719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.502719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.579087 (E_RNA) where: Base-Base interactions energy: -313.962 where: short stacking energy: -154.378 Base-Backbone interact. energy: -0.014 local terms energy: -152.603389 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -44.017 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: 4, replica: 9 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -454.921037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.921037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.062132 (E_RNA) where: Base-Base interactions energy: -306.155 where: short stacking energy: -145.831 Base-Backbone interact. energy: -0.028 local terms energy: -148.879138 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -46.450 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: 7 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -440.969430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.969430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.085224 (E_RNA) where: Base-Base interactions energy: -294.998 where: short stacking energy: -131.586 Base-Backbone interact. energy: -0.405 local terms energy: -145.682677 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -38.930 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -427.107261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.107261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.204603 (E_RNA) where: Base-Base interactions energy: -285.548 where: short stacking energy: -129.755 Base-Backbone interact. energy: -0.866 local terms energy: -140.790521 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -40.986 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: 3 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -387.187204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.187204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.482902 (E_RNA) where: Base-Base interactions energy: -266.464 where: short stacking energy: -114.054 Base-Backbone interact. energy: -0.011 local terms energy: -121.007620 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -36.450 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: 5 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -367.981943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.981943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.300725 (E_RNA) where: Base-Base interactions energy: -246.921 where: short stacking energy: -102.337 Base-Backbone interact. energy: -0.832 local terms energy: -122.547620 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -37.113 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -359.605468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.605468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.888371 (E_RNA) where: Base-Base interactions energy: -241.570 where: short stacking energy: -115.415 Base-Backbone interact. energy: -0.262 local terms energy: -118.056378 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -27.060 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: 1 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -338.043229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.043229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.383920 (E_RNA) where: Base-Base interactions energy: -221.797 where: short stacking energy: -92.905 Base-Backbone interact. energy: -0.321 local terms energy: -116.265845 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -23.910 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: 8 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -464.077156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.077156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.284373 (E_RNA) where: Base-Base interactions energy: -318.605 where: short stacking energy: -131.512 Base-Backbone interact. energy: -0.441 local terms energy: -145.238507 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -42.859 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: 2, replica: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -450.213819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.213819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.704114 (E_RNA) where: Base-Base interactions energy: -300.674 where: short stacking energy: -130.222 Base-Backbone interact. energy: -0.872 local terms energy: -149.158269 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -32.391 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -34.214 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: 3, replica: 6 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -459.574083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.574083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.014231 (E_RNA) where: Base-Base interactions energy: -305.265 where: short stacking energy: -148.566 Base-Backbone interact. energy: -0.636 local terms energy: -154.113533 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -43.404 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: 4, replica: 9 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -450.719910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.719910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.800484 (E_RNA) where: Base-Base interactions energy: -317.793 where: short stacking energy: -136.253 Base-Backbone interact. energy: -0.551 local terms energy: -132.456013 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -43.373 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: 7 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -437.593694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.593694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.797487 (E_RNA) where: Base-Base interactions energy: -292.359 where: short stacking energy: -117.055 Base-Backbone interact. energy: -0.240 local terms energy: -145.198929 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -37.055 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: 2 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -434.380341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.380341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.474758 (E_RNA) where: Base-Base interactions energy: -296.809 where: short stacking energy: -140.661 Base-Backbone interact. energy: -0.105 local terms energy: -137.560369 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -39.342 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -411.450633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.450633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.871924 (E_RNA) where: Base-Base interactions energy: -290.028 where: short stacking energy: -135.058 Base-Backbone interact. energy: -0.109 local terms energy: -121.735599 where: bonds (distance) C4'-P energy: -12.173 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -37.237 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: 8, replica: 5 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -363.213914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.213914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.572626 (E_RNA) where: Base-Base interactions energy: -243.880 where: short stacking energy: -117.300 Base-Backbone interact. energy: -0.091 local terms energy: -119.601622 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -39.259 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -333.842183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.842183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.123612 (E_RNA) where: Base-Base interactions energy: -215.351 where: short stacking energy: -94.584 Base-Backbone interact. energy: -1.071 local terms energy: -117.701816 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -20.992 flat angles P-C4'-P energy: -8.779 tors. eta vs tors. theta energy: -32.639 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: 10, replica: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -338.382756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.382756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.090129 (E_RNA) where: Base-Base interactions energy: -227.446 where: short stacking energy: -112.519 Base-Backbone interact. energy: -1.160 local terms energy: -110.484178 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -31.008 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: 1, replica: 8 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -470.500223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.500223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.622185 (E_RNA) where: Base-Base interactions energy: -328.306 where: short stacking energy: -138.083 Base-Backbone interact. energy: -0.112 local terms energy: -142.204574 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -40.393 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: 10 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -452.920808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.920808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.678061 (E_RNA) where: Base-Base interactions energy: -308.045 where: short stacking energy: -135.782 Base-Backbone interact. energy: -0.192 local terms energy: -145.441388 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -39.315 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: 3, replica: 6 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -447.211519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.211519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.228249 (E_RNA) where: Base-Base interactions energy: -312.167 where: short stacking energy: -145.155 Base-Backbone interact. energy: 2.270 local terms energy: -139.330715 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -43.571 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -444.313416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.313416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.705423 (E_RNA) where: Base-Base interactions energy: -300.908 where: short stacking energy: -142.386 Base-Backbone interact. energy: -0.033 local terms energy: -144.764882 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -40.100 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: 5, replica: 7 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -428.068652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.068652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.326561 (E_RNA) where: Base-Base interactions energy: -299.792 where: short stacking energy: -138.086 Base-Backbone interact. energy: -1.523 local terms energy: -127.012181 where: bonds (distance) C4'-P energy: -12.103 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -44.801 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -421.342077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.342077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.552018 (E_RNA) where: Base-Base interactions energy: -285.954 where: short stacking energy: -139.690 Base-Backbone interact. energy: -0.128 local terms energy: -135.469221 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -40.935 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: 2 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -397.818910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.818910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.936028 (E_RNA) where: Base-Base interactions energy: -266.903 where: short stacking energy: -118.990 Base-Backbone interact. energy: -0.181 local terms energy: -132.852149 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -36.267 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -373.380696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.380696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.719039 (E_RNA) where: Base-Base interactions energy: -242.345 where: short stacking energy: -113.700 Base-Backbone interact. energy: -0.395 local terms energy: -130.978571 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -30.783 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: 4 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -333.930861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.930861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.267719 (E_RNA) where: Base-Base interactions energy: -219.010 where: short stacking energy: -96.079 Base-Backbone interact. energy: -0.370 local terms energy: -114.888335 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -26.596 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: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -373.372130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.372130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.694124 (E_RNA) where: Base-Base interactions energy: -251.051 where: short stacking energy: -117.162 Base-Backbone interact. energy: 0.225 local terms energy: -122.868009 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -37.465 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: 10 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -453.293772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.293772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.357907 (E_RNA) where: Base-Base interactions energy: -316.145 where: short stacking energy: -137.007 Base-Backbone interact. energy: -0.080 local terms energy: -137.132505 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -35.048 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -468.662401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.662401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.788063 (E_RNA) where: Base-Base interactions energy: -328.526 where: short stacking energy: -132.613 Base-Backbone interact. energy: -0.018 local terms energy: -140.243397 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -39.190 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: 6 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -451.776973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.776973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.436320 (E_RNA) where: Base-Base interactions energy: -303.786 where: short stacking energy: -149.253 Base-Backbone interact. energy: -0.007 local terms energy: -149.643118 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -46.292 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -432.287887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.287887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.432216 (E_RNA) where: Base-Base interactions energy: -299.524 where: short stacking energy: -136.011 Base-Backbone interact. energy: -0.008 local terms energy: -134.900505 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -45.466 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: 5, replica: 3 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -416.136319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.136319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.375793 (E_RNA) where: Base-Base interactions energy: -277.145 where: short stacking energy: -124.686 Base-Backbone interact. energy: -0.416 local terms energy: -138.815290 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -38.498 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -450.156253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.156253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.855190 (E_RNA) where: Base-Base interactions energy: -318.888 where: short stacking energy: -136.101 Base-Backbone interact. energy: 0.878 local terms energy: -133.845199 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -42.387 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -374.807532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.807532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.740110 (E_RNA) where: Base-Base interactions energy: -257.426 where: short stacking energy: -112.239 Base-Backbone interact. energy: -0.778 local terms energy: -117.536564 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -20.646 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -30.109 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -404.724981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.724981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.880467 (E_RNA) where: Base-Base interactions energy: -281.873 where: short stacking energy: -117.560 Base-Backbone interact. energy: -0.305 local terms energy: -122.702803 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -34.543 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: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -380.320675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.320675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.519874 (E_RNA) where: Base-Base interactions energy: -259.931 where: short stacking energy: -120.883 Base-Backbone interact. energy: 0.421 local terms energy: -121.010210 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -33.881 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -311.524919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.524919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.922263 (E_RNA) where: Base-Base interactions energy: -210.126 where: short stacking energy: -97.706 Base-Backbone interact. energy: -0.174 local terms energy: -102.621525 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -22.680 flat angles P-C4'-P energy: -7.825 tors. eta vs tors. theta energy: -24.327 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -468.527273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.527273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.606818 (E_RNA) where: Base-Base interactions energy: -327.963 where: short stacking energy: -133.913 Base-Backbone interact. energy: -0.370 local terms energy: -140.274100 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -38.409 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: 339 Temperature: 0.950000 Total energy: -470.922777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.922777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.992133 (E_RNA) where: Base-Base interactions energy: -320.004 where: short stacking energy: -145.458 Base-Backbone interact. energy: -1.396 local terms energy: -149.592397 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -42.751 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: 6 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -443.466037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.466037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.654472 (E_RNA) where: Base-Base interactions energy: -296.377 where: short stacking energy: -144.754 Base-Backbone interact. energy: -0.214 local terms energy: -147.063325 where: bonds (distance) C4'-P energy: -31.495 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -44.161 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -443.583535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.583535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.917004 (E_RNA) where: Base-Base interactions energy: -291.094 where: short stacking energy: -136.799 Base-Backbone interact. energy: -0.284 local terms energy: -152.538664 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -43.578 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -431.006082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.006082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.944920 (E_RNA) where: Base-Base interactions energy: -299.785 where: short stacking energy: -140.678 Base-Backbone interact. energy: -0.814 local terms energy: -133.345631 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -42.197 Dist. restrs. and SS energy: 2.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -429.030697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.030697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.670150 (E_RNA) where: Base-Base interactions energy: -295.899 where: short stacking energy: -130.450 Base-Backbone interact. energy: -0.170 local terms energy: -134.601708 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -41.067 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -378.685881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.685881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.939204 (E_RNA) where: Base-Base interactions energy: -261.371 where: short stacking energy: -122.234 Base-Backbone interact. energy: -0.611 local terms energy: -118.957283 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -34.793 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: 8, replica: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -380.251170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.251170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.433871 (E_RNA) where: Base-Base interactions energy: -256.701 where: short stacking energy: -121.874 Base-Backbone interact. energy: -0.791 local terms energy: -124.942081 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -34.849 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -399.770095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.770095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.046262 (E_RNA) where: Base-Base interactions energy: -266.425 where: short stacking energy: -123.503 Base-Backbone interact. energy: -0.699 local terms energy: -132.921955 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -39.076 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -328.659558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.659558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.290535 (E_RNA) where: Base-Base interactions energy: -226.013 where: short stacking energy: -99.362 Base-Backbone interact. energy: -0.499 local terms energy: -104.778736 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -12.484 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -28.440 Dist. restrs. and SS energy: 2.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -473.075411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.075411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.164001 (E_RNA) where: Base-Base interactions energy: -319.814 where: short stacking energy: -137.573 Base-Backbone interact. energy: -0.579 local terms energy: -152.770460 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -36.293 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: 8 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -465.587170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.587170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.721666 (E_RNA) where: Base-Base interactions energy: -322.105 where: short stacking energy: -141.527 Base-Backbone interact. energy: -0.516 local terms energy: -143.100923 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -42.792 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: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -452.239047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.239047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.484030 (E_RNA) where: Base-Base interactions energy: -307.500 where: short stacking energy: -152.619 Base-Backbone interact. energy: -0.512 local terms energy: -144.471832 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -46.397 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -444.193438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.193438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.948832 (E_RNA) where: Base-Base interactions energy: -300.927 where: short stacking energy: -134.666 Base-Backbone interact. energy: 0.225 local terms energy: -144.246414 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -41.987 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -417.398722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.398722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.481332 (E_RNA) where: Base-Base interactions energy: -280.225 where: short stacking energy: -132.923 Base-Backbone interact. energy: 1.456 local terms energy: -138.712237 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -37.231 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -419.759437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.759437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.826913 (E_RNA) where: Base-Base interactions energy: -286.296 where: short stacking energy: -134.182 Base-Backbone interact. energy: -0.015 local terms energy: -133.516481 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -40.294 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -391.187707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.187707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.381483 (E_RNA) where: Base-Base interactions energy: -257.141 where: short stacking energy: -120.176 Base-Backbone interact. energy: -0.589 local terms energy: -133.651522 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -38.160 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: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -356.107344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.107344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.408012 (E_RNA) where: Base-Base interactions energy: -233.159 where: short stacking energy: -111.043 Base-Backbone interact. energy: 0.065 local terms energy: -124.313841 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -25.734 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: 9, replica: 1 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -384.707353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.707353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.985757 (E_RNA) where: Base-Base interactions energy: -267.559 where: short stacking energy: -122.394 Base-Backbone interact. energy: -0.099 local terms energy: -117.327752 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -34.882 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: 10, replica: 4 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -348.569539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.569539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.680762 (E_RNA) where: Base-Base interactions energy: -236.725 where: short stacking energy: -89.548 Base-Backbone interact. energy: -1.034 local terms energy: -110.920838 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -21.578 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -27.988 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: 10 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -464.245847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.245847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.328693 (E_RNA) where: Base-Base interactions energy: -314.009 where: short stacking energy: -138.884 Base-Backbone interact. energy: -0.888 local terms energy: -149.430839 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -40.856 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -460.007700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.007700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.037168 (E_RNA) where: Base-Base interactions energy: -311.250 where: short stacking energy: -135.581 Base-Backbone interact. energy: 0.290 local terms energy: -149.076330 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -40.895 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -421.125004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.125004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.305269 (E_RNA) where: Base-Base interactions energy: -272.867 where: short stacking energy: -135.913 Base-Backbone interact. energy: -0.470 local terms energy: -147.967877 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -42.928 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -449.415612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.415612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.903207 (E_RNA) where: Base-Base interactions energy: -308.326 where: short stacking energy: -147.979 Base-Backbone interact. energy: -0.002 local terms energy: -141.575075 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -45.485 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: 5, replica: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -443.982807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.982807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.151428 (E_RNA) where: Base-Base interactions energy: -299.139 where: short stacking energy: -135.910 Base-Backbone interact. energy: -0.239 local terms energy: -145.773988 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -41.685 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -412.470228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.470228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.777771 (E_RNA) where: Base-Base interactions energy: -284.402 where: short stacking energy: -124.575 Base-Backbone interact. energy: -0.332 local terms energy: -128.043764 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -42.245 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -405.793177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.793177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.058135 (E_RNA) where: Base-Base interactions energy: -277.559 where: short stacking energy: -123.052 Base-Backbone interact. energy: -0.129 local terms energy: -130.370066 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -17.743 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -37.774 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -378.508863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.508863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.526502 (E_RNA) where: Base-Base interactions energy: -263.417 where: short stacking energy: -118.293 Base-Backbone interact. energy: -0.220 local terms energy: -114.889804 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -30.538 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: 341 Temperature: 1.300000 Total energy: -348.655141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.655141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.134458 (E_RNA) where: Base-Base interactions energy: -232.406 where: short stacking energy: -104.197 Base-Backbone interact. energy: -0.070 local terms energy: -118.658516 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -31.861 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -349.689374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.689374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.820941 (E_RNA) where: Base-Base interactions energy: -230.138 where: short stacking energy: -106.921 Base-Backbone interact. energy: 0.242 local terms energy: -119.924694 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -17.842 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -29.083 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: 8 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -461.457108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.457108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.576313 (E_RNA) where: Base-Base interactions energy: -312.965 where: short stacking energy: -138.354 Base-Backbone interact. energy: -0.313 local terms energy: -148.298286 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -41.505 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: 10 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -453.432721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.432721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.639041 (E_RNA) where: Base-Base interactions energy: -308.926 where: short stacking energy: -141.928 Base-Backbone interact. energy: -0.223 local terms energy: -144.490011 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -37.283 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: 6 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -451.584565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.584565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.995982 (E_RNA) where: Base-Base interactions energy: -310.449 where: short stacking energy: -140.511 Base-Backbone interact. energy: -0.089 local terms energy: -142.458268 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -46.474 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -413.479214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.479214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.576057 (E_RNA) where: Base-Base interactions energy: -278.388 where: short stacking energy: -125.994 Base-Backbone interact. energy: -0.165 local terms energy: -135.022804 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -38.397 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: 342 Temperature: 1.100000 Total energy: -433.273181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.273181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.290916 (E_RNA) where: Base-Base interactions energy: -285.853 where: short stacking energy: -129.613 Base-Backbone interact. energy: -0.424 local terms energy: -148.014140 where: bonds (distance) C4'-P energy: -30.547 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -40.523 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: 6, replica: 7 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -430.902108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.902108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.846643 (E_RNA) where: Base-Base interactions energy: -285.532 where: short stacking energy: -125.153 Base-Backbone interact. energy: -0.088 local terms energy: -147.227011 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -46.404 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: 7, replica: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -387.304808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.304808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.925488 (E_RNA) where: Base-Base interactions energy: -263.353 where: short stacking energy: -115.545 Base-Backbone interact. energy: -0.084 local terms energy: -124.488345 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -30.362 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: 5 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -373.190371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.190371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.507794 (E_RNA) where: Base-Base interactions energy: -259.118 where: short stacking energy: -108.110 Base-Backbone interact. energy: -0.669 local terms energy: -113.721327 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -29.198 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: 342 Temperature: 1.300000 Total energy: -356.463944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.463944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.601775 (E_RNA) where: Base-Base interactions energy: -246.068 where: short stacking energy: -111.801 Base-Backbone interact. energy: -1.071 local terms energy: -109.463328 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -26.163 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -355.387569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.387569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.851530 (E_RNA) where: Base-Base interactions energy: -237.605 where: short stacking energy: -119.165 Base-Backbone interact. energy: -0.534 local terms energy: -117.712773 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -19.481 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -32.238 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: 8 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -468.168682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.168682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.280954 (E_RNA) where: Base-Base interactions energy: -325.211 where: short stacking energy: -135.679 Base-Backbone interact. energy: -0.204 local terms energy: -142.866039 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -36.431 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: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -451.950770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.950770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.007628 (E_RNA) where: Base-Base interactions energy: -304.692 where: short stacking energy: -141.662 Base-Backbone interact. energy: -0.133 local terms energy: -147.182640 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -42.839 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -446.623128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.623128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.876419 (E_RNA) where: Base-Base interactions energy: -308.413 where: short stacking energy: -134.737 Base-Backbone interact. energy: -0.696 local terms energy: -137.766981 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -34.805 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: 4, replica: 9 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -448.784997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.784997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.980007 (E_RNA) where: Base-Base interactions energy: -302.742 where: short stacking energy: -143.698 Base-Backbone interact. energy: -0.374 local terms energy: -145.864683 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -45.293 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -434.572327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.572327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.694672 (E_RNA) where: Base-Base interactions energy: -294.847 where: short stacking energy: -134.171 Base-Backbone interact. energy: -0.065 local terms energy: -139.782864 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -40.574 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -435.205350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.205350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.412611 (E_RNA) where: Base-Base interactions energy: -294.853 where: short stacking energy: -139.615 Base-Backbone interact. energy: -0.691 local terms energy: -139.868586 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -43.693 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -415.237223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.237223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.290257 (E_RNA) where: Base-Base interactions energy: -280.578 where: short stacking energy: -131.022 Base-Backbone interact. energy: -0.424 local terms energy: -134.287874 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -19.473 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -43.767 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -378.907452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.907452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.549900 (E_RNA) where: Base-Base interactions energy: -251.920 where: short stacking energy: -98.332 Base-Backbone interact. energy: -0.574 local terms energy: -127.055751 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -33.675 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -346.198925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.198925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.538909 (E_RNA) where: Base-Base interactions energy: -236.292 where: short stacking energy: -100.862 Base-Backbone interact. energy: -0.128 local terms energy: -110.118716 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -32.895 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -360.489249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.489249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.925362 (E_RNA) where: Base-Base interactions energy: -234.732 where: short stacking energy: -114.633 Base-Backbone interact. energy: -0.399 local terms energy: -125.794148 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -35.327 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -472.096937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.096937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.191776 (E_RNA) where: Base-Base interactions energy: -330.530 where: short stacking energy: -137.024 Base-Backbone interact. energy: -0.307 local terms energy: -141.354847 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -31.949 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -41.927 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -467.854875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.854875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.942724 (E_RNA) where: Base-Base interactions energy: -311.355 where: short stacking energy: -152.771 Base-Backbone interact. energy: -0.355 local terms energy: -156.232617 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -46.237 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -444.821752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.821752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.104940 (E_RNA) where: Base-Base interactions energy: -316.811 where: short stacking energy: -129.166 Base-Backbone interact. energy: 0.664 local terms energy: -128.957894 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -36.244 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: 4, replica: 9 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -437.162872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.162872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.262471 (E_RNA) where: Base-Base interactions energy: -299.978 where: short stacking energy: -134.212 Base-Backbone interact. energy: 1.594 local terms energy: -138.878571 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -41.029 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -428.180475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.180475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.696331 (E_RNA) where: Base-Base interactions energy: -303.030 where: short stacking energy: -135.828 Base-Backbone interact. energy: -0.593 local terms energy: -125.072805 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -35.589 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: 7 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -437.487852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.487852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.302915 (E_RNA) where: Base-Base interactions energy: -293.247 where: short stacking energy: -133.581 Base-Backbone interact. energy: -0.590 local terms energy: -145.465722 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -45.041 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: 7, replica: 5 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -386.393734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.393734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.145493 (E_RNA) where: Base-Base interactions energy: -269.994 where: short stacking energy: -119.587 Base-Backbone interact. energy: -0.422 local terms energy: -116.729287 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -13.729 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -34.634 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -384.987324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.987324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.657108 (E_RNA) where: Base-Base interactions energy: -258.070 where: short stacking energy: -118.520 Base-Backbone interact. energy: -0.084 local terms energy: -127.503222 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -35.437 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -355.386086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.386086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.331811 (E_RNA) where: Base-Base interactions energy: -247.689 where: short stacking energy: -106.573 Base-Backbone interact. energy: -0.834 local terms energy: -107.808503 where: bonds (distance) C4'-P energy: -14.794 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -25.549 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: 10, replica: 2 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -336.160168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.160168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.473018 (E_RNA) where: Base-Base interactions energy: -226.867 where: short stacking energy: -105.175 Base-Backbone interact. energy: 1.254 local terms energy: -110.859435 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -24.488 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: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -472.592839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.592839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.665862 (E_RNA) where: Base-Base interactions energy: -329.797 where: short stacking energy: -136.169 Base-Backbone interact. energy: -0.988 local terms energy: -141.881174 where: bonds (distance) C4'-P energy: -30.190 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -39.228 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -446.591475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.591475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.893501 (E_RNA) where: Base-Base interactions energy: -310.375 where: short stacking energy: -135.190 Base-Backbone interact. energy: -0.200 local terms energy: -136.317870 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -31.916 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -36.585 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: 345 Temperature: 1.000000 Total energy: -452.614667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.614667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.759232 (E_RNA) where: Base-Base interactions energy: -308.223 where: short stacking energy: -141.581 Base-Backbone interact. energy: -0.061 local terms energy: -144.475039 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -44.719 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: 345 Temperature: 1.050000 Total energy: -449.702226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.702226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.568283 (E_RNA) where: Base-Base interactions energy: -297.396 where: short stacking energy: -130.485 Base-Backbone interact. energy: -1.047 local terms energy: -152.124586 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -41.278 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: 5, replica: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -429.771868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.771868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.015374 (E_RNA) where: Base-Base interactions energy: -300.559 where: short stacking energy: -122.653 Base-Backbone interact. energy: -0.243 local terms energy: -129.213337 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -36.022 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -444.348509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.348509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.735055 (E_RNA) where: Base-Base interactions energy: -304.491 where: short stacking energy: -140.932 Base-Backbone interact. energy: -0.502 local terms energy: -139.742002 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -41.415 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: 7 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -420.485823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.485823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.113389 (E_RNA) where: Base-Base interactions energy: -284.642 where: short stacking energy: -125.330 Base-Backbone interact. energy: -0.640 local terms energy: -136.831281 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -39.561 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -369.291848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.291848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.801195 (E_RNA) where: Base-Base interactions energy: -241.206 where: short stacking energy: -122.056 Base-Backbone interact. energy: -0.083 local terms energy: -128.511952 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -34.922 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: 4 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -360.673964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.673964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.076847 (E_RNA) where: Base-Base interactions energy: -247.753 where: short stacking energy: -106.408 Base-Backbone interact. energy: -0.415 local terms energy: -112.908116 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -18.677 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -31.296 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -340.470718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.470718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.072927 (E_RNA) where: Base-Base interactions energy: -227.809 where: short stacking energy: -107.696 Base-Backbone interact. energy: -0.183 local terms energy: -115.081067 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -20.145 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -27.828 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -474.772830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.772830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.875290 (E_RNA) where: Base-Base interactions energy: -340.729 where: short stacking energy: -145.032 Base-Backbone interact. energy: -0.305 local terms energy: -133.841765 where: bonds (distance) C4'-P energy: -29.913 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -36.727 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: 10 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -451.398169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.398169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.552219 (E_RNA) where: Base-Base interactions energy: -306.005 where: short stacking energy: -130.943 Base-Backbone interact. energy: -0.509 local terms energy: -145.037820 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -32.470 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -36.313 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -441.730295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.730295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.936622 (E_RNA) where: Base-Base interactions energy: -297.644 where: short stacking energy: -132.224 Base-Backbone interact. energy: -0.197 local terms energy: -146.095302 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -38.300 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -440.799600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.799600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.391140 (E_RNA) where: Base-Base interactions energy: -294.608 where: short stacking energy: -136.567 Base-Backbone interact. energy: -1.085 local terms energy: -145.698291 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -44.415 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: 5, replica: 3 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -435.814757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.814757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.343123 (E_RNA) where: Base-Base interactions energy: -313.929 where: short stacking energy: -132.950 Base-Backbone interact. energy: -0.619 local terms energy: -121.795141 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -36.307 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -429.936373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.936373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.280123 (E_RNA) where: Base-Base interactions energy: -290.621 where: short stacking energy: -131.566 Base-Backbone interact. energy: -0.632 local terms energy: -139.026137 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -42.713 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: 7, replica: 7 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -408.418193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.418193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.598500 (E_RNA) where: Base-Base interactions energy: -280.148 where: short stacking energy: -132.427 Base-Backbone interact. energy: -0.005 local terms energy: -128.445851 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -37.938 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: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -355.482122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.482122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.581229 (E_RNA) where: Base-Base interactions energy: -235.584 where: short stacking energy: -117.334 Base-Backbone interact. energy: -1.141 local terms energy: -118.856481 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -33.456 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: 4 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -373.588360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.588360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.928114 (E_RNA) where: Base-Base interactions energy: -247.374 where: short stacking energy: -112.314 Base-Backbone interact. energy: -1.091 local terms energy: -127.463588 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -29.999 Dist. restrs. and SS energy: 2.340 (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: 2 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -360.567835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.567835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.380014 (E_RNA) where: Base-Base interactions energy: -250.471 where: short stacking energy: -109.996 Base-Backbone interact. energy: -1.343 local terms energy: -109.565504 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -30.877 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -467.455598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.455598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.517821 (E_RNA) where: Base-Base interactions energy: -321.258 where: short stacking energy: -140.907 Base-Backbone interact. energy: -0.347 local terms energy: -145.912364 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -39.410 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -460.826614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.826614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.102847 (E_RNA) where: Base-Base interactions energy: -312.203 where: short stacking energy: -142.666 Base-Backbone interact. energy: -0.038 local terms energy: -148.862440 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -34.980 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -38.906 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: 9 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -424.998247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.998247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.462145 (E_RNA) where: Base-Base interactions energy: -294.107 where: short stacking energy: -127.701 Base-Backbone interact. energy: -0.174 local terms energy: -131.180886 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -36.757 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: 4, replica: 6 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -442.965631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.965631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.169967 (E_RNA) where: Base-Base interactions energy: -311.267 where: short stacking energy: -135.886 Base-Backbone interact. energy: -0.590 local terms energy: -131.313816 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -42.519 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -420.805411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.805411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.255084 (E_RNA) where: Base-Base interactions energy: -297.493 where: short stacking energy: -134.217 Base-Backbone interact. energy: -0.295 local terms energy: -123.467642 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -35.411 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: 6, replica: 7 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -423.711129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.711129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.345425 (E_RNA) where: Base-Base interactions energy: -295.069 where: short stacking energy: -127.310 Base-Backbone interact. energy: 0.390 local terms energy: -129.666464 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -23.304 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -40.866 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: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -416.488780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.488780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.522800 (E_RNA) where: Base-Base interactions energy: -288.536 where: short stacking energy: -137.138 Base-Backbone interact. energy: -0.190 local terms energy: -127.797207 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -42.242 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -373.094534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.094534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.602183 (E_RNA) where: Base-Base interactions energy: -257.939 where: short stacking energy: -107.901 Base-Backbone interact. energy: -0.941 local terms energy: -114.722200 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -30.315 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -357.680534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.680534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.608472 (E_RNA) where: Base-Base interactions energy: -249.879 where: short stacking energy: -97.875 Base-Backbone interact. energy: -0.482 local terms energy: -108.247755 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -27.121 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -338.851867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.851867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.802934 (E_RNA) where: Base-Base interactions energy: -213.921 where: short stacking energy: -89.434 Base-Backbone interact. energy: -0.132 local terms energy: -125.750128 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -31.161 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -461.282321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.282321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.680202 (E_RNA) where: Base-Base interactions energy: -325.129 where: short stacking energy: -140.972 Base-Backbone interact. energy: -0.295 local terms energy: -136.255566 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -23.009 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -37.959 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: 8 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -456.822865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.822865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.824560 (E_RNA) where: Base-Base interactions energy: -325.304 where: short stacking energy: -136.719 Base-Backbone interact. energy: -1.165 local terms energy: -130.355636 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -37.121 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: 6 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -451.748025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.748025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.949790 (E_RNA) where: Base-Base interactions energy: -307.531 where: short stacking energy: -146.388 Base-Backbone interact. energy: -0.240 local terms energy: -144.178527 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -43.203 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: 4, replica: 9 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -408.759394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.759394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.172018 (E_RNA) where: Base-Base interactions energy: -282.174 where: short stacking energy: -118.775 Base-Backbone interact. energy: -0.826 local terms energy: -126.172171 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -30.523 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -437.168853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.168853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.413652 (E_RNA) where: Base-Base interactions energy: -308.606 where: short stacking energy: -134.771 Base-Backbone interact. energy: -0.315 local terms energy: -128.492116 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -36.603 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -406.296702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.296702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.757315 (E_RNA) where: Base-Base interactions energy: -265.885 where: short stacking energy: -133.461 Base-Backbone interact. energy: -0.005 local terms energy: -140.867126 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -40.377 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -386.162686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.162686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.681948 (E_RNA) where: Base-Base interactions energy: -257.453 where: short stacking energy: -108.241 Base-Backbone interact. energy: 0.368 local terms energy: -129.596804 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -31.902 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -354.752648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.752648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.311161 (E_RNA) where: Base-Base interactions energy: -240.613 where: short stacking energy: -103.087 Base-Backbone interact. energy: -0.781 local terms energy: -113.916272 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -22.795 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -25.521 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: 348 Temperature: 1.300000 Total energy: -351.131687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.131687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.471650 (E_RNA) where: Base-Base interactions energy: -233.368 where: short stacking energy: -106.459 Base-Backbone interact. energy: -1.067 local terms energy: -117.037220 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -26.742 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -331.215175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.215175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.592670 (E_RNA) where: Base-Base interactions energy: -211.037 where: short stacking energy: -90.308 Base-Backbone interact. energy: -0.176 local terms energy: -121.379696 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -30.134 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: 1, replica: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -457.656900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.656900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.737644 (E_RNA) where: Base-Base interactions energy: -319.918 where: short stacking energy: -139.057 Base-Backbone interact. energy: -0.511 local terms energy: -137.308962 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -35.957 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: 349 Temperature: 0.950000 Total energy: -462.611539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.611539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.154641 (E_RNA) where: Base-Base interactions energy: -312.190 where: short stacking energy: -134.113 Base-Backbone interact. energy: -0.528 local terms energy: -150.436578 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -40.922 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: 3, replica: 8 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -468.189862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.189862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.844520 (E_RNA) where: Base-Base interactions energy: -324.464 where: short stacking energy: -148.904 Base-Backbone interact. energy: -0.004 local terms energy: -145.376297 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -39.623 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -435.383201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.383201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.026751 (E_RNA) where: Base-Base interactions energy: -305.214 where: short stacking energy: -128.220 Base-Backbone interact. energy: -0.452 local terms energy: -130.360620 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -36.067 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: 5, replica: 9 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -425.072214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.072214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.934929 (E_RNA) where: Base-Base interactions energy: -300.947 where: short stacking energy: -125.218 Base-Backbone interact. energy: -0.082 local terms energy: -124.906289 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -36.421 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: 349 Temperature: 1.150000 Total energy: -414.691599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.691599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.090653 (E_RNA) where: Base-Base interactions energy: -288.595 where: short stacking energy: -123.047 Base-Backbone interact. energy: 0.656 local terms energy: -127.152445 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -37.142 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -419.020533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.020533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.280058 (E_RNA) where: Base-Base interactions energy: -274.893 where: short stacking energy: -133.430 Base-Backbone interact. energy: -0.157 local terms energy: -144.230024 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -41.879 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -371.206395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.206395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.451095 (E_RNA) where: Base-Base interactions energy: -259.136 where: short stacking energy: -117.692 Base-Backbone interact. energy: -0.310 local terms energy: -114.005446 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -36.572 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -363.986455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.986455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.468897 (E_RNA) where: Base-Base interactions energy: -237.692 where: short stacking energy: -116.135 Base-Backbone interact. energy: -0.889 local terms energy: -125.887902 where: bonds (distance) C4'-P energy: -29.628 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -31.030 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -343.154661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.154661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.192698 (E_RNA) where: Base-Base interactions energy: -235.488 where: short stacking energy: -115.628 Base-Backbone interact. energy: 0.588 local terms energy: -108.292648 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -21.273 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -29.321 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -465.334794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.334794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.023701 (E_RNA) where: Base-Base interactions energy: -321.724 where: short stacking energy: -142.065 Base-Backbone interact. energy: -0.233 local terms energy: -144.066581 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -39.558 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: 6 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -463.380471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.380471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.456551 (E_RNA) where: Base-Base interactions energy: -305.778 where: short stacking energy: -142.808 Base-Backbone interact. energy: -0.533 local terms energy: -157.145537 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -46.006 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -445.855927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.855927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.016928 (E_RNA) where: Base-Base interactions energy: -306.267 where: short stacking energy: -148.304 Base-Backbone interact. energy: -0.002 local terms energy: -139.747678 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -44.010 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -446.483892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.483892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.616331 (E_RNA) where: Base-Base interactions energy: -298.226 where: short stacking energy: -142.498 Base-Backbone interact. energy: -0.991 local terms energy: -147.399380 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -42.332 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -431.499967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.499967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.818601 (E_RNA) where: Base-Base interactions energy: -280.522 where: short stacking energy: -131.561 Base-Backbone interact. energy: -0.051 local terms energy: -151.245294 where: bonds (distance) C4'-P energy: -31.035 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -39.616 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: 9 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -414.679326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.679326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.861056 (E_RNA) where: Base-Base interactions energy: -282.053 where: short stacking energy: -122.864 Base-Backbone interact. energy: -0.248 local terms energy: -132.559947 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -36.008 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -412.239060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.239060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.319297 (E_RNA) where: Base-Base interactions energy: -282.168 where: short stacking energy: -123.271 Base-Backbone interact. energy: -0.085 local terms energy: -130.066030 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -42.249 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -380.349248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.349248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.079971 (E_RNA) where: Base-Base interactions energy: -253.397 where: short stacking energy: -117.206 Base-Backbone interact. energy: -0.191 local terms energy: -127.491605 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -35.389 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -361.453542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.453542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.331020 (E_RNA) where: Base-Base interactions energy: -247.695 where: short stacking energy: -110.543 Base-Backbone interact. energy: -1.202 local terms energy: -113.433424 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -25.046 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -26.782 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: 10, replica: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -340.601566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.601566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.937810 (E_RNA) where: Base-Base interactions energy: -225.830 where: short stacking energy: -108.519 Base-Backbone interact. energy: 1.452 local terms energy: -116.559957 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -15.335 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -34.380 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: 1, replica: 10 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -462.988894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.988894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.290732 (E_RNA) where: Base-Base interactions energy: -319.806 where: short stacking energy: -140.004 Base-Backbone interact. energy: -0.979 local terms energy: -142.504845 where: bonds (distance) C4'-P energy: -31.234 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: -40.329 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: 6 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -458.469883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.469883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.506736 (E_RNA) where: Base-Base interactions energy: -316.842 where: short stacking energy: -139.894 Base-Backbone interact. energy: -0.100 local terms energy: -141.564826 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -45.377 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: 3 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -461.648666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.648666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.381599 (E_RNA) where: Base-Base interactions energy: -316.355 where: short stacking energy: -143.617 Base-Backbone interact. energy: -0.345 local terms energy: -146.681570 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -42.380 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: 4, replica: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -456.774759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.774759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.969770 (E_RNA) where: Base-Base interactions energy: -310.970 where: short stacking energy: -145.313 Base-Backbone interact. energy: 0.109 local terms energy: -146.108280 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -41.113 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: 351 Temperature: 1.100000 Total energy: -447.319200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.319200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.421783 (E_RNA) where: Base-Base interactions energy: -299.743 where: short stacking energy: -137.399 Base-Backbone interact. energy: -0.157 local terms energy: -147.521643 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -43.716 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -409.215209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.215209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.464263 (E_RNA) where: Base-Base interactions energy: -281.374 where: short stacking energy: -127.272 Base-Backbone interact. energy: 1.546 local terms energy: -129.636542 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -41.513 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: 9 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -405.427321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.427321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.450837 (E_RNA) where: Base-Base interactions energy: -286.467 where: short stacking energy: -123.054 Base-Backbone interact. energy: 0.585 local terms energy: -119.568903 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -33.360 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -374.507352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.507352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.205673 (E_RNA) where: Base-Base interactions energy: -242.078 where: short stacking energy: -102.785 Base-Backbone interact. energy: -0.012 local terms energy: -135.116328 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -36.642 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: 9, replica: 7 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -371.603898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.603898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.192846 (E_RNA) where: Base-Base interactions energy: -258.870 where: short stacking energy: -120.360 Base-Backbone interact. energy: -0.561 local terms energy: -113.761641 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -33.762 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -326.406342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.406342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.639757 (E_RNA) where: Base-Base interactions energy: -222.203 where: short stacking energy: -102.822 Base-Backbone interact. energy: 0.768 local terms energy: -106.205601 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -32.357 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: 10 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -458.114952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.114952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.911724 (E_RNA) where: Base-Base interactions energy: -317.620 where: short stacking energy: -134.123 Base-Backbone interact. energy: -0.753 local terms energy: -140.538898 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -38.031 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: 2, replica: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -476.825850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.825850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.946713 (E_RNA) where: Base-Base interactions energy: -328.022 where: short stacking energy: -153.625 Base-Backbone interact. energy: -0.014 local terms energy: -150.911048 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -42.668 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: 3, replica: 3 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -459.877966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.877966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.161267 (E_RNA) where: Base-Base interactions energy: -316.385 where: short stacking energy: -130.071 Base-Backbone interact. energy: -0.181 local terms energy: -143.594663 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -39.300 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: 4, replica: 8 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -455.671564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.671564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.899533 (E_RNA) where: Base-Base interactions energy: -313.544 where: short stacking energy: -147.397 Base-Backbone interact. energy: -0.006 local terms energy: -142.349194 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -44.724 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -444.642511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.642511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.483564 (E_RNA) where: Base-Base interactions energy: -300.335 where: short stacking energy: -139.766 Base-Backbone interact. energy: -0.123 local terms energy: -146.026452 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -43.869 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: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -402.020264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.020264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.044195 (E_RNA) where: Base-Base interactions energy: -268.440 where: short stacking energy: -120.316 Base-Backbone interact. energy: -1.278 local terms energy: -132.325828 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -32.379 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: 352 Temperature: 1.200000 Total energy: -368.899004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.899004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.059756 (E_RNA) where: Base-Base interactions energy: -243.274 where: short stacking energy: -116.236 Base-Backbone interact. energy: -0.345 local terms energy: -125.440903 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -31.993 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: 9 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -371.722774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.722774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.487288 (E_RNA) where: Base-Base interactions energy: -262.800 where: short stacking energy: -108.614 Base-Backbone interact. energy: -0.355 local terms energy: -109.332068 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -20.048 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -29.582 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -325.879299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.879299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.316703 (E_RNA) where: Base-Base interactions energy: -212.329 where: short stacking energy: -99.086 Base-Backbone interact. energy: -0.625 local terms energy: -113.363597 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -25.654 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: 10, replica: 7 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -334.995669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.995669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.571668 (E_RNA) where: Base-Base interactions energy: -215.054 where: short stacking energy: -103.843 Base-Backbone interact. energy: -0.180 local terms energy: -120.338237 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -25.584 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -462.143272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.143272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.249879 (E_RNA) where: Base-Base interactions energy: -322.578 where: short stacking energy: -125.306 Base-Backbone interact. energy: -0.159 local terms energy: -140.511995 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -37.027 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: 2, replica: 3 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -468.588013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.588013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.656659 (E_RNA) where: Base-Base interactions energy: -315.537 where: short stacking energy: -143.836 Base-Backbone interact. energy: -0.657 local terms energy: -152.463082 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -43.808 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: 6 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -456.516125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.516125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.964628 (E_RNA) where: Base-Base interactions energy: -315.332 where: short stacking energy: -143.972 Base-Backbone interact. energy: -0.002 local terms energy: -141.630739 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -43.141 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -458.093194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.093194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.836661 (E_RNA) where: Base-Base interactions energy: -311.159 where: short stacking energy: -138.707 Base-Backbone interact. energy: -0.681 local terms energy: -146.996293 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -44.812 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: 5, replica: 8 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -442.312452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.312452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.471677 (E_RNA) where: Base-Base interactions energy: -303.828 where: short stacking energy: -140.392 Base-Backbone interact. energy: 2.930 local terms energy: -141.573758 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -43.296 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: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -391.614614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.614614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.192693 (E_RNA) where: Base-Base interactions energy: -269.747 where: short stacking energy: -120.894 Base-Backbone interact. energy: 1.644 local terms energy: -124.089424 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -34.118 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -399.087043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.087043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.341858 (E_RNA) where: Base-Base interactions energy: -261.518 where: short stacking energy: -133.209 Base-Backbone interact. energy: 0.421 local terms energy: -140.244456 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -40.897 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. 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: -363.644925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.644925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.005313 (E_RNA) where: Base-Base interactions energy: -245.114 where: short stacking energy: -106.182 Base-Backbone interact. energy: -0.143 local terms energy: -118.748713 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -28.282 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: 9, replica: 4 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -355.204927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.204927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.513025 (E_RNA) where: Base-Base interactions energy: -246.792 where: short stacking energy: -120.255 Base-Backbone interact. energy: -0.466 local terms energy: -108.255324 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -8.432 tors. eta vs tors. theta energy: -33.027 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: 10, replica: 7 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -345.459153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.459153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.461988 (E_RNA) where: Base-Base interactions energy: -224.365 where: short stacking energy: -109.849 Base-Backbone interact. energy: -0.691 local terms energy: -121.406027 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -29.865 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: 1, replica: 3 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -471.776518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.776518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.935686 (E_RNA) where: Base-Base interactions energy: -321.589 where: short stacking energy: -137.557 Base-Backbone interact. energy: -0.117 local terms energy: -150.230400 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -42.487 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: 10 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -449.079502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.079502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.193783 (E_RNA) where: Base-Base interactions energy: -304.186 where: short stacking energy: -130.960 Base-Backbone interact. energy: -0.774 local terms energy: -144.234523 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -35.969 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -449.197649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.197649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.052831 (E_RNA) where: Base-Base interactions energy: -313.648 where: short stacking energy: -126.139 Base-Backbone interact. energy: -0.076 local terms energy: -137.328381 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -38.471 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: 6 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -443.154205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.154205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.735866 (E_RNA) where: Base-Base interactions energy: -303.481 where: short stacking energy: -139.653 Base-Backbone interact. energy: -0.004 local terms energy: -141.250501 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -21.753 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -44.185 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -428.865106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.865106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.161609 (E_RNA) where: Base-Base interactions energy: -298.443 where: short stacking energy: -128.167 Base-Backbone interact. energy: -0.762 local terms energy: -129.956877 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -39.661 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -387.617052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.617052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.712220 (E_RNA) where: Base-Base interactions energy: -267.795 where: short stacking energy: -125.790 Base-Backbone interact. energy: 0.458 local terms energy: -120.375885 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -36.643 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: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -382.700471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.700471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.891816 (E_RNA) where: Base-Base interactions energy: -258.451 where: short stacking energy: -116.390 Base-Backbone interact. energy: -0.512 local terms energy: -125.928319 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -32.248 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -365.009805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.009805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.023097 (E_RNA) where: Base-Base interactions energy: -258.119 where: short stacking energy: -110.613 Base-Backbone interact. energy: -0.252 local terms energy: -108.652429 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -23.676 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -367.862456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.862456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.220909 (E_RNA) where: Base-Base interactions energy: -241.287 where: short stacking energy: -104.546 Base-Backbone interact. energy: -0.399 local terms energy: -126.534849 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -32.315 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: 10, replica: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -358.789836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.789836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.213894 (E_RNA) where: Base-Base interactions energy: -234.387 where: short stacking energy: -109.867 Base-Backbone interact. energy: -0.307 local terms energy: -124.520088 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -34.226 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -463.920049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.920049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.136607 (E_RNA) where: Base-Base interactions energy: -315.159 where: short stacking energy: -137.326 Base-Backbone interact. energy: -0.097 local terms energy: -148.881372 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -42.229 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -457.219435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.219435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.880797 (E_RNA) where: Base-Base interactions energy: -315.044 where: short stacking energy: -133.285 Base-Backbone interact. energy: -0.385 local terms energy: -143.452622 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -35.588 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -459.844097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.844097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.044950 (E_RNA) where: Base-Base interactions energy: -312.061 where: short stacking energy: -135.087 Base-Backbone interact. energy: -0.649 local terms energy: -147.335449 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -38.610 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: 6 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -446.225058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.225058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.579332 (E_RNA) where: Base-Base interactions energy: -294.754 where: short stacking energy: -143.788 Base-Backbone interact. energy: -0.012 local terms energy: -151.813632 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -45.426 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -433.201618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.201618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.493625 (E_RNA) where: Base-Base interactions energy: -301.619 where: short stacking energy: -137.791 Base-Backbone interact. energy: -1.241 local terms energy: -130.634153 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -40.918 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -384.319602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.319602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.075738 (E_RNA) where: Base-Base interactions energy: -259.903 where: short stacking energy: -114.775 Base-Backbone interact. energy: -0.729 local terms energy: -124.444147 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -35.548 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: 2 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -395.900862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.900862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.498448 (E_RNA) where: Base-Base interactions energy: -272.571 where: short stacking energy: -122.294 Base-Backbone interact. energy: -0.985 local terms energy: -122.942139 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -38.501 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: 9 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -382.401797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.401797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.595482 (E_RNA) where: Base-Base interactions energy: -260.974 where: short stacking energy: -118.715 Base-Backbone interact. energy: -0.833 local terms energy: -120.787965 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -35.004 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: 7 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -357.712106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.712106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.632405 (E_RNA) where: Base-Base interactions energy: -228.125 where: short stacking energy: -103.109 Base-Backbone interact. energy: -0.967 local terms energy: -129.540529 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -33.840 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -343.487243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.487243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.922650 (E_RNA) where: Base-Base interactions energy: -241.313 where: short stacking energy: -105.730 Base-Backbone interact. energy: -0.116 local terms energy: -104.493693 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -9.850 tors. eta vs tors. theta energy: -29.502 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: 10 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -462.209670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.209670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.083637 (E_RNA) where: Base-Base interactions energy: -313.777 where: short stacking energy: -141.717 Base-Backbone interact. energy: -0.431 local terms energy: -149.875622 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -37.364 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -459.413985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.413985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.143605 (E_RNA) where: Base-Base interactions energy: -317.219 where: short stacking energy: -146.513 Base-Backbone interact. energy: -0.514 local terms energy: -142.410933 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -45.298 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: 3, replica: 6 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -459.558733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.558733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.069396 (E_RNA) where: Base-Base interactions energy: -313.121 where: short stacking energy: -153.056 Base-Backbone interact. energy: -0.002 local terms energy: -146.946944 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -44.491 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -459.730281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.730281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.287663 (E_RNA) where: Base-Base interactions energy: -323.072 where: short stacking energy: -144.217 Base-Backbone interact. energy: -0.358 local terms energy: -136.857308 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -40.069 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: 5, replica: 8 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -425.844033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.844033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.043297 (E_RNA) where: Base-Base interactions energy: -288.798 where: short stacking energy: -131.146 Base-Backbone interact. energy: -0.533 local terms energy: -136.712313 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -41.605 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: 356 Temperature: 1.150000 Total energy: -392.294775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.294775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.500809 (E_RNA) where: Base-Base interactions energy: -266.536 where: short stacking energy: -123.404 Base-Backbone interact. energy: -0.155 local terms energy: -126.809779 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -17.933 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -38.888 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -422.182036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.182036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.471210 (E_RNA) where: Base-Base interactions energy: -298.682 where: short stacking energy: -139.384 Base-Backbone interact. energy: -0.024 local terms energy: -124.766010 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -40.931 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -381.699983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.699983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.305110 (E_RNA) where: Base-Base interactions energy: -255.865 where: short stacking energy: -122.927 Base-Backbone interact. energy: 0.256 local terms energy: -126.695538 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -30.433 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -346.354565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.354565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.619240 (E_RNA) where: Base-Base interactions energy: -240.921 where: short stacking energy: -107.135 Base-Backbone interact. energy: -0.199 local terms energy: -105.498697 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -13.406 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -26.080 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -349.494179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.494179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.590242 (E_RNA) where: Base-Base interactions energy: -233.390 where: short stacking energy: -108.641 Base-Backbone interact. energy: -0.751 local terms energy: -116.448878 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -19.541 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -27.593 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -458.813480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.813480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.661417 (E_RNA) where: Base-Base interactions energy: -315.708 where: short stacking energy: -125.846 Base-Backbone interact. energy: 0.006 local terms energy: -144.958955 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -38.457 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -467.227333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.227333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.334704 (E_RNA) where: Base-Base interactions energy: -319.431 where: short stacking energy: -144.644 Base-Backbone interact. energy: -0.005 local terms energy: -147.899160 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -43.793 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -450.152814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.152814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.368539 (E_RNA) where: Base-Base interactions energy: -308.163 where: short stacking energy: -129.261 Base-Backbone interact. energy: 0.159 local terms energy: -143.365114 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -38.619 Dist. restrs. and SS energy: 1.216 (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: 1 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -430.121233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.121233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.276592 (E_RNA) where: Base-Base interactions energy: -299.510 where: short stacking energy: -132.168 Base-Backbone interact. energy: -0.552 local terms energy: -130.214728 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -35.707 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -447.480917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.480917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.936906 (E_RNA) where: Base-Base interactions energy: -313.961 where: short stacking energy: -139.302 Base-Backbone interact. energy: -0.056 local terms energy: -135.920025 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -14.912 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -47.497 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -389.353605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.353605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.008762 (E_RNA) where: Base-Base interactions energy: -271.329 where: short stacking energy: -119.064 Base-Backbone interact. energy: -0.315 local terms energy: -118.365341 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -27.720 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: 2 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -375.161612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.161612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.466266 (E_RNA) where: Base-Base interactions energy: -247.347 where: short stacking energy: -111.204 Base-Backbone interact. energy: -0.221 local terms energy: -127.898257 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -33.319 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -378.131153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.131153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.400565 (E_RNA) where: Base-Base interactions energy: -262.906 where: short stacking energy: -117.419 Base-Backbone interact. energy: 0.716 local terms energy: -116.211298 where: bonds (distance) C4'-P energy: -13.212 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -36.935 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -353.493080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.493080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.113503 (E_RNA) where: Base-Base interactions energy: -230.376 where: short stacking energy: -103.476 Base-Backbone interact. energy: -0.209 local terms energy: -123.528470 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -28.727 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: 10, replica: 7 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -371.431245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.431245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.544066 (E_RNA) where: Base-Base interactions energy: -243.979 where: short stacking energy: -100.888 Base-Backbone interact. energy: 1.014 local terms energy: -128.579540 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -38.784 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: 1, replica: 10 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -459.846896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.846896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.867720 (E_RNA) where: Base-Base interactions energy: -313.618 where: short stacking energy: -136.853 Base-Backbone interact. energy: -1.124 local terms energy: -145.125611 where: bonds (distance) C4'-P energy: -33.481 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -38.056 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -468.283410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.283410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.548230 (E_RNA) where: Base-Base interactions energy: -312.006 where: short stacking energy: -146.069 Base-Backbone interact. energy: -0.197 local terms energy: -156.345535 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -43.023 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -438.814978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.814978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.811410 (E_RNA) where: Base-Base interactions energy: -303.359 where: short stacking energy: -120.740 Base-Backbone interact. energy: -0.587 local terms energy: -136.865828 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -37.927 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -463.091452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.091452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.111750 (E_RNA) where: Base-Base interactions energy: -318.548 where: short stacking energy: -130.443 Base-Backbone interact. energy: 1.323 local terms energy: -145.887429 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -40.715 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -391.123575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.123575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.279739 (E_RNA) where: Base-Base interactions energy: -260.696 where: short stacking energy: -108.770 Base-Backbone interact. energy: -1.515 local terms energy: -129.068933 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -29.141 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -420.328020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.328020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.451537 (E_RNA) where: Base-Base interactions energy: -286.587 where: short stacking energy: -131.201 Base-Backbone interact. energy: -0.067 local terms energy: -133.797561 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -40.209 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -366.115928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.115928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.182358 (E_RNA) where: Base-Base interactions energy: -240.497 where: short stacking energy: -107.757 Base-Backbone interact. energy: 1.181 local terms energy: -126.865595 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -32.695 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -351.484963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.484963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.219199 (E_RNA) where: Base-Base interactions energy: -241.184 where: short stacking energy: -110.698 Base-Backbone interact. energy: -0.244 local terms energy: -110.791093 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -29.834 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -363.335539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.335539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.021212 (E_RNA) where: Base-Base interactions energy: -245.061 where: short stacking energy: -105.036 Base-Backbone interact. energy: -0.432 local terms energy: -118.528499 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -27.546 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: 10, replica: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -354.673439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.673439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.365843 (E_RNA) where: Base-Base interactions energy: -239.548 where: short stacking energy: -108.134 Base-Backbone interact. energy: 0.638 local terms energy: -116.455297 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -27.073 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -476.060128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.060128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.283457 (E_RNA) where: Base-Base interactions energy: -312.525 where: short stacking energy: -139.006 Base-Backbone interact. energy: -0.392 local terms energy: -163.366819 where: bonds (distance) C4'-P energy: -31.413 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -41.011 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -459.442109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.442109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.545140 (E_RNA) where: Base-Base interactions energy: -303.902 where: short stacking energy: -140.499 Base-Backbone interact. energy: -0.042 local terms energy: -155.600509 where: bonds (distance) C4'-P energy: -31.896 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -43.527 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -439.576391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.576391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.064142 (E_RNA) where: Base-Base interactions energy: -312.434 where: short stacking energy: -143.902 Base-Backbone interact. energy: -0.007 local terms energy: -127.623517 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -20.455 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -43.983 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: 4, replica: 1 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -458.186067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.186067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.289383 (E_RNA) where: Base-Base interactions energy: -324.895 where: short stacking energy: -142.295 Base-Backbone interact. energy: -0.117 local terms energy: -133.277247 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -40.419 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: 5 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -442.313788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.313788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.471591 (E_RNA) where: Base-Base interactions energy: -301.291 where: short stacking energy: -142.130 Base-Backbone interact. energy: -0.304 local terms energy: -141.876792 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -46.052 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -392.702226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.702226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.828935 (E_RNA) where: Base-Base interactions energy: -241.648 where: short stacking energy: -116.421 Base-Backbone interact. energy: -0.108 local terms energy: -152.073002 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -34.601 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -401.788576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.788576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.118732 (E_RNA) where: Base-Base interactions energy: -267.449 where: short stacking energy: -116.329 Base-Backbone interact. energy: -0.354 local terms energy: -134.315856 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -35.568 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: 7 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -368.904658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.904658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.029173 (E_RNA) where: Base-Base interactions energy: -238.653 where: short stacking energy: -111.164 Base-Backbone interact. energy: 0.539 local terms energy: -130.915065 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -32.411 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -360.525460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.525460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.951900 (E_RNA) where: Base-Base interactions energy: -238.187 where: short stacking energy: -115.773 Base-Backbone interact. energy: 0.454 local terms energy: -123.219522 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -28.542 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: 10, replica: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -346.625377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.625377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.418141 (E_RNA) where: Base-Base interactions energy: -243.119 where: short stacking energy: -103.950 Base-Backbone interact. energy: -0.349 local terms energy: -103.949960 where: bonds (distance) C4'-P energy: -13.593 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -29.011 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -460.486207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.486207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.613481 (E_RNA) where: Base-Base interactions energy: -311.995 where: short stacking energy: -141.387 Base-Backbone interact. energy: -0.002 local terms energy: -148.616704 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -43.116 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: 10 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -452.721180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.721180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.907867 (E_RNA) where: Base-Base interactions energy: -305.643 where: short stacking energy: -129.052 Base-Backbone interact. energy: -0.199 local terms energy: -147.065608 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -40.662 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -455.260989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.260989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.522560 (E_RNA) where: Base-Base interactions energy: -312.055 where: short stacking energy: -147.351 Base-Backbone interact. energy: -0.002 local terms energy: -143.466020 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -46.020 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: 360 Temperature: 1.050000 Total energy: -452.179411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.179411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.470083 (E_RNA) where: Base-Base interactions energy: -308.421 where: short stacking energy: -134.122 Base-Backbone interact. energy: -0.694 local terms energy: -143.354916 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -39.346 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -449.000167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.000167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.413730 (E_RNA) where: Base-Base interactions energy: -306.157 where: short stacking energy: -142.465 Base-Backbone interact. energy: -0.286 local terms energy: -142.969885 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -45.021 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: 6, replica: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -403.118013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.118013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.359764 (E_RNA) where: Base-Base interactions energy: -264.631 where: short stacking energy: -122.567 Base-Backbone interact. energy: -0.017 local terms energy: -138.712093 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -40.145 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: 8 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -393.884583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.884583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.718248 (E_RNA) where: Base-Base interactions energy: -265.296 where: short stacking energy: -112.664 Base-Backbone interact. energy: -0.010 local terms energy: -130.411934 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -38.425 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -376.059136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.059136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.784640 (E_RNA) where: Base-Base interactions energy: -257.644 where: short stacking energy: -124.764 Base-Backbone interact. energy: -0.915 local terms energy: -118.225466 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -9.481 tors. eta vs tors. theta energy: -33.950 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -402.790113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.790113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.240206 (E_RNA) where: Base-Base interactions energy: -281.088 where: short stacking energy: -117.039 Base-Backbone interact. energy: -0.088 local terms energy: -122.063845 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -32.753 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -362.590942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.590942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.897926 (E_RNA) where: Base-Base interactions energy: -245.795 where: short stacking energy: -100.107 Base-Backbone interact. energy: -0.070 local terms energy: -117.033083 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -26.965 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -467.799442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.799442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.189747 (E_RNA) where: Base-Base interactions energy: -316.655 where: short stacking energy: -150.334 Base-Backbone interact. energy: 0.307 local terms energy: -151.841112 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -45.113 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -455.090362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.090362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.203466 (E_RNA) where: Base-Base interactions energy: -316.714 where: short stacking energy: -145.340 Base-Backbone interact. energy: -0.013 local terms energy: -138.476166 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -42.984 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: 3 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -460.318985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.318985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.927180 (E_RNA) where: Base-Base interactions energy: -306.887 where: short stacking energy: -142.310 Base-Backbone interact. energy: -0.041 local terms energy: -154.999668 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -46.851 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -462.568175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.568175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.798755 (E_RNA) where: Base-Base interactions energy: -311.497 where: short stacking energy: -131.089 Base-Backbone interact. energy: 0.019 local terms energy: -151.320579 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -44.797 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: 1 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -440.188665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.188665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.440332 (E_RNA) where: Base-Base interactions energy: -311.557 where: short stacking energy: -143.994 Base-Backbone interact. energy: -0.475 local terms energy: -128.408613 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -38.265 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -408.422805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.422805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.508629 (E_RNA) where: Base-Base interactions energy: -281.466 where: short stacking energy: -126.217 Base-Backbone interact. energy: -0.704 local terms energy: -126.338357 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -15.194 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -36.315 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -407.142775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.142775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.370356 (E_RNA) where: Base-Base interactions energy: -276.710 where: short stacking energy: -134.224 Base-Backbone interact. energy: -0.044 local terms energy: -130.616148 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -40.956 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: 8, replica: 4 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -364.026321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.026321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.863676 (E_RNA) where: Base-Base interactions energy: -245.794 where: short stacking energy: -112.312 Base-Backbone interact. energy: -0.062 local terms energy: -121.007861 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -35.620 Dist. restrs. and SS energy: 2.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -389.818206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.818206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.417583 (E_RNA) where: Base-Base interactions energy: -280.641 where: short stacking energy: -110.189 Base-Backbone interact. energy: -0.359 local terms energy: -111.417207 where: bonds (distance) C4'-P energy: -9.955 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -33.864 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -373.871319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.871319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.937083 (E_RNA) where: Base-Base interactions energy: -242.930 where: short stacking energy: -104.888 Base-Backbone interact. energy: -0.320 local terms energy: -130.687308 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -39.805 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -457.222039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.222039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.490513 (E_RNA) where: Base-Base interactions energy: -309.296 where: short stacking energy: -145.732 Base-Backbone interact. energy: -0.045 local terms energy: -148.150081 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -43.221 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: 6 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -460.978081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.978081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.252680 (E_RNA) where: Base-Base interactions energy: -308.110 where: short stacking energy: -145.332 Base-Backbone interact. energy: -0.449 local terms energy: -152.693738 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -44.779 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: 5 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -464.075939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.075939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.456210 (E_RNA) where: Base-Base interactions energy: -306.539 where: short stacking energy: -135.772 Base-Backbone interact. energy: -0.298 local terms energy: -157.618911 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -44.311 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: 4, replica: 3 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -448.448182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.448182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.109461 (E_RNA) where: Base-Base interactions energy: -301.147 where: short stacking energy: -141.764 Base-Backbone interact. energy: -0.025 local terms energy: -148.937591 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -44.850 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -429.963344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.963344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.127408 (E_RNA) where: Base-Base interactions energy: -292.045 where: short stacking energy: -132.241 Base-Backbone interact. energy: -0.306 local terms energy: -137.776564 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -43.128 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: 6, replica: 1 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -430.281318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.281318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.724613 (E_RNA) where: Base-Base interactions energy: -307.682 where: short stacking energy: -130.633 Base-Backbone interact. energy: -0.394 local terms energy: -122.648682 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -37.340 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -383.138894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.138894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.515548 (E_RNA) where: Base-Base interactions energy: -256.029 where: short stacking energy: -126.437 Base-Backbone interact. energy: -0.110 local terms energy: -127.376482 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -36.250 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: 8, replica: 9 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -400.903500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.903500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.961585 (E_RNA) where: Base-Base interactions energy: -287.719 where: short stacking energy: -125.563 Base-Backbone interact. energy: 0.910 local terms energy: -116.152395 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -9.430 tors. eta vs tors. theta energy: -37.001 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: 9, replica: 7 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -404.524765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.524765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.685535 (E_RNA) where: Base-Base interactions energy: -277.383 where: short stacking energy: -121.135 Base-Backbone interact. energy: 1.129 local terms energy: -128.431512 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -38.017 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -367.231280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.231280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.042003 (E_RNA) where: Base-Base interactions energy: -247.855 where: short stacking energy: -104.189 Base-Backbone interact. energy: 1.857 local terms energy: -122.044421 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -29.025 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -472.259857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.259857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.545927 (E_RNA) where: Base-Base interactions energy: -323.052 where: short stacking energy: -151.269 Base-Backbone interact. energy: 1.005 local terms energy: -150.498828 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -46.055 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: 2, replica: 5 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -453.926661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.926661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.120725 (E_RNA) where: Base-Base interactions energy: -307.107 where: short stacking energy: -141.236 Base-Backbone interact. energy: -0.888 local terms energy: -146.125425 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -43.492 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: 6 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -450.049660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.049660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.264678 (E_RNA) where: Base-Base interactions energy: -304.841 where: short stacking energy: -135.147 Base-Backbone interact. energy: -0.034 local terms energy: -145.389195 where: bonds (distance) C4'-P energy: -28.514 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -43.589 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: 8 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -435.514473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.514473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.885367 (E_RNA) where: Base-Base interactions energy: -302.307 where: short stacking energy: -130.117 Base-Backbone interact. energy: 0.120 local terms energy: -133.697526 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -38.082 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -436.962803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.962803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.368813 (E_RNA) where: Base-Base interactions energy: -296.390 where: short stacking energy: -153.173 Base-Backbone interact. energy: -0.189 local terms energy: -140.790250 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -45.390 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: 1 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -422.209221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.209221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.482070 (E_RNA) where: Base-Base interactions energy: -285.226 where: short stacking energy: -121.858 Base-Backbone interact. energy: -0.340 local terms energy: -136.916526 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -38.393 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -410.375030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.375030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.765748 (E_RNA) where: Base-Base interactions energy: -289.345 where: short stacking energy: -125.236 Base-Backbone interact. energy: 0.178 local terms energy: -122.598432 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -35.410 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: 8, replica: 9 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -363.393415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.393415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.722496 (E_RNA) where: Base-Base interactions energy: -238.706 where: short stacking energy: -113.447 Base-Backbone interact. energy: -0.457 local terms energy: -124.559568 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -34.384 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: 9, replica: 7 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -356.496179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.496179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.582178 (E_RNA) where: Base-Base interactions energy: -242.498 where: short stacking energy: -107.971 Base-Backbone interact. energy: 3.226 local terms energy: -117.310196 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -18.409 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -33.876 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -358.723286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.723286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.978393 (E_RNA) where: Base-Base interactions energy: -239.223 where: short stacking energy: -115.244 Base-Backbone interact. energy: 0.274 local terms energy: -120.028597 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -20.691 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -30.556 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: 10 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -472.358280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.358280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.549935 (E_RNA) where: Base-Base interactions energy: -318.924 where: short stacking energy: -144.115 Base-Backbone interact. energy: -0.032 local terms energy: -153.594381 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -38.190 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -454.767430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.767430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.269668 (E_RNA) where: Base-Base interactions energy: -312.148 where: short stacking energy: -145.816 Base-Backbone interact. energy: -0.244 local terms energy: -143.877917 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -42.470 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: 3, replica: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -457.460140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.460140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.669051 (E_RNA) where: Base-Base interactions energy: -309.743 where: short stacking energy: -145.299 Base-Backbone interact. energy: -0.029 local terms energy: -147.897586 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -45.714 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -452.279395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.279395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.411946 (E_RNA) where: Base-Base interactions energy: -309.037 where: short stacking energy: -138.175 Base-Backbone interact. energy: -0.181 local terms energy: -143.193920 where: bonds (distance) C4'-P energy: -31.868 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -39.144 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -430.743967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.743967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.875020 (E_RNA) where: Base-Base interactions energy: -287.424 where: short stacking energy: -137.400 Base-Backbone interact. energy: -0.287 local terms energy: -143.164265 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -42.430 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -425.338649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.338649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.918988 (E_RNA) where: Base-Base interactions energy: -292.013 where: short stacking energy: -136.753 Base-Backbone interact. energy: -0.262 local terms energy: -135.644103 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -42.658 Dist. restrs. and SS energy: 2.580 (S_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: 364 Temperature: 1.200000 Total energy: -415.258693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.258693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.573841 (E_RNA) where: Base-Base interactions energy: -288.982 where: short stacking energy: -133.011 Base-Backbone interact. energy: 0.171 local terms energy: -127.762545 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -40.169 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -354.343901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.343901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.793503 (E_RNA) where: Base-Base interactions energy: -231.020 where: short stacking energy: -114.986 Base-Backbone interact. energy: -0.072 local terms energy: -123.702219 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -34.005 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -337.641218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.641218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.219562 (E_RNA) where: Base-Base interactions energy: -226.153 where: short stacking energy: -104.068 Base-Backbone interact. energy: -0.330 local terms energy: -111.736944 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -26.961 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -355.740876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.740876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.191913 (E_RNA) where: Base-Base interactions energy: -250.518 where: short stacking energy: -117.224 Base-Backbone interact. energy: 1.051 local terms energy: -106.724523 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -14.305 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -30.676 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -473.807920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.807920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.975783 (E_RNA) where: Base-Base interactions energy: -324.893 where: short stacking energy: -144.008 Base-Backbone interact. energy: -0.096 local terms energy: -148.987060 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -41.798 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -456.286512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.286512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.537579 (E_RNA) where: Base-Base interactions energy: -322.872 where: short stacking energy: -149.791 Base-Backbone interact. energy: -0.308 local terms energy: -133.357552 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -40.589 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: 8 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -450.104366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.104366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.363909 (E_RNA) where: Base-Base interactions energy: -306.677 where: short stacking energy: -145.117 Base-Backbone interact. energy: -0.397 local terms energy: -143.290215 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -44.996 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: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -445.995315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.995315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.400968 (E_RNA) where: Base-Base interactions energy: -299.834 where: short stacking energy: -146.105 Base-Backbone interact. energy: -0.247 local terms energy: -146.320105 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -42.358 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -428.646871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.646871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.202649 (E_RNA) where: Base-Base interactions energy: -290.250 where: short stacking energy: -139.959 Base-Backbone interact. energy: -0.075 local terms energy: -138.877929 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -43.177 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: 6, replica: 9 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -423.252921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.252921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.717145 (E_RNA) where: Base-Base interactions energy: -289.732 where: short stacking energy: -134.585 Base-Backbone interact. energy: 0.535 local terms energy: -135.520108 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -40.351 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: 7, replica: 3 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -422.357133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.357133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.484513 (E_RNA) where: Base-Base interactions energy: -285.943 where: short stacking energy: -131.613 Base-Backbone interact. energy: -0.076 local terms energy: -137.464731 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -45.423 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -372.454736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.454736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.884480 (E_RNA) where: Base-Base interactions energy: -244.840 where: short stacking energy: -121.320 Base-Backbone interact. energy: -0.033 local terms energy: -128.012201 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -33.373 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -368.004480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.004480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.208972 (E_RNA) where: Base-Base interactions energy: -239.043 where: short stacking energy: -116.895 Base-Backbone interact. energy: -1.462 local terms energy: -128.703695 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -36.027 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -358.497949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.497949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.234619 (E_RNA) where: Base-Base interactions energy: -239.113 where: short stacking energy: -117.450 Base-Backbone interact. energy: 1.949 local terms energy: -122.070867 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -35.466 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -474.199466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.199466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.449043 (E_RNA) where: Base-Base interactions energy: -335.280 where: short stacking energy: -142.098 Base-Backbone interact. energy: -0.061 local terms energy: -139.107789 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -41.369 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: 366 Temperature: 0.950000 Total energy: -457.575447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.575447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.669629 (E_RNA) where: Base-Base interactions energy: -310.397 where: short stacking energy: -127.376 Base-Backbone interact. energy: -0.252 local terms energy: -147.020638 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -44.341 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: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -464.160574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.160574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.632558 (E_RNA) where: Base-Base interactions energy: -319.415 where: short stacking energy: -136.167 Base-Backbone interact. energy: -0.019 local terms energy: -145.198547 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -38.195 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: 4, replica: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -435.508162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.508162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.574782 (E_RNA) where: Base-Base interactions energy: -302.135 where: short stacking energy: -123.186 Base-Backbone interact. energy: -0.233 local terms energy: -133.206207 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -37.556 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -425.492378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.492378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.664427 (E_RNA) where: Base-Base interactions energy: -301.905 where: short stacking energy: -137.163 Base-Backbone interact. energy: -0.147 local terms energy: -124.612838 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -13.729 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -38.730 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -420.645218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.645218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.771019 (E_RNA) where: Base-Base interactions energy: -291.626 where: short stacking energy: -130.637 Base-Backbone interact. energy: -0.402 local terms energy: -128.743118 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -37.923 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: 3 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -421.466666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.466666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.651448 (E_RNA) where: Base-Base interactions energy: -288.227 where: short stacking energy: -142.669 Base-Backbone interact. energy: 1.707 local terms energy: -135.132045 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -14.653 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -41.973 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: 2 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -371.079498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.079498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.135657 (E_RNA) where: Base-Base interactions energy: -242.301 where: short stacking energy: -112.174 Base-Backbone interact. energy: -0.563 local terms energy: -128.272019 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -33.650 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -347.309417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.309417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.917686 (E_RNA) where: Base-Base interactions energy: -223.736 where: short stacking energy: -108.680 Base-Backbone interact. energy: -0.694 local terms energy: -124.487908 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -25.834 Dist. restrs. and SS energy: 1.608 (S_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: 366 Temperature: 1.350000 Total energy: -366.939946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.939946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.443579 (E_RNA) where: Base-Base interactions energy: -257.773 where: short stacking energy: -115.358 Base-Backbone interact. energy: -0.019 local terms energy: -109.651220 where: bonds (distance) C4'-P energy: -12.976 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -35.062 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -475.954872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.954872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.056734 (E_RNA) where: Base-Base interactions energy: -326.179 where: short stacking energy: -140.940 Base-Backbone interact. energy: -0.369 local terms energy: -149.508947 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -41.502 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: 5 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -460.525458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.525458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.668138 (E_RNA) where: Base-Base interactions energy: -321.542 where: short stacking energy: -135.090 Base-Backbone interact. energy: -0.500 local terms energy: -138.625500 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -40.043 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: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -458.282176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.282176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.314022 (E_RNA) where: Base-Base interactions energy: -321.617 where: short stacking energy: -139.345 Base-Backbone interact. energy: -0.251 local terms energy: -136.445778 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -39.893 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: 9 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -440.830182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.830182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.039647 (E_RNA) where: Base-Base interactions energy: -292.455 where: short stacking energy: -127.746 Base-Backbone interact. energy: -0.770 local terms energy: -147.814362 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -44.950 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: 5, replica: 6 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -436.670292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.670292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.991868 (E_RNA) where: Base-Base interactions energy: -286.627 where: short stacking energy: -136.616 Base-Backbone interact. energy: -0.006 local terms energy: -150.358779 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -43.474 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -417.608154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.608154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.245054 (E_RNA) where: Base-Base interactions energy: -283.491 where: short stacking energy: -122.904 Base-Backbone interact. energy: -0.008 local terms energy: -134.745654 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -41.399 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: 1 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -402.608353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.608353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.910455 (E_RNA) where: Base-Base interactions energy: -280.222 where: short stacking energy: -124.859 Base-Backbone interact. energy: -0.137 local terms energy: -122.551407 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -14.912 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -35.507 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: 8, replica: 2 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -344.244545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.244545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.045361 (E_RNA) where: Base-Base interactions energy: -218.955 where: short stacking energy: -92.572 Base-Backbone interact. energy: -0.900 local terms energy: -125.190194 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -27.794 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -350.649718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.649718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.366530 (E_RNA) where: Base-Base interactions energy: -236.569 where: short stacking energy: -109.454 Base-Backbone interact. energy: -0.225 local terms energy: -116.573209 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -32.533 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -338.496245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.496245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.150189 (E_RNA) where: Base-Base interactions energy: -230.509 where: short stacking energy: -110.631 Base-Backbone interact. energy: -0.309 local terms energy: -108.332653 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -5.603 tors. eta vs tors. theta energy: -30.069 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: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -469.704242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.704242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.871020 (E_RNA) where: Base-Base interactions energy: -323.254 where: short stacking energy: -146.943 Base-Backbone interact. energy: -0.096 local terms energy: -146.521053 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -42.833 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: 2, replica: 10 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -473.846469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.846469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.878153 (E_RNA) where: Base-Base interactions energy: -336.139 where: short stacking energy: -140.122 Base-Backbone interact. energy: -0.651 local terms energy: -137.087771 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -39.292 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -437.811440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.811440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.456590 (E_RNA) where: Base-Base interactions energy: -304.388 where: short stacking energy: -131.497 Base-Backbone interact. energy: -0.348 local terms energy: -134.720161 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -38.590 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: 4, replica: 8 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -459.260060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.260060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.609272 (E_RNA) where: Base-Base interactions energy: -322.968 where: short stacking energy: -140.565 Base-Backbone interact. energy: -0.099 local terms energy: -136.542429 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -42.099 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -437.459667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.459667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.514645 (E_RNA) where: Base-Base interactions energy: -294.789 where: short stacking energy: -125.289 Base-Backbone interact. energy: -1.204 local terms energy: -141.521245 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -35.326 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: 6 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -428.828414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.828414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.295786 (E_RNA) where: Base-Base interactions energy: -298.673 where: short stacking energy: -133.073 Base-Backbone interact. energy: -0.700 local terms energy: -129.923224 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -35.370 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: 7, replica: 1 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -416.941986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.941986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.104242 (E_RNA) where: Base-Base interactions energy: -285.931 where: short stacking energy: -113.452 Base-Backbone interact. energy: -0.513 local terms energy: -130.660869 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -34.984 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: 2 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -366.464054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.464054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.565145 (E_RNA) where: Base-Base interactions energy: -248.847 where: short stacking energy: -123.631 Base-Backbone interact. energy: -0.473 local terms energy: -117.245545 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: -33.776 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: 368 Temperature: 1.300000 Total energy: -359.640094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.640094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.626994 (E_RNA) where: Base-Base interactions energy: -235.821 where: short stacking energy: -123.337 Base-Backbone interact. energy: -0.095 local terms energy: -124.710550 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -36.632 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -333.593534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.593534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.792585 (E_RNA) where: Base-Base interactions energy: -233.289 where: short stacking energy: -117.721 Base-Backbone interact. energy: -0.522 local terms energy: -99.980870 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -8.777 tors. eta vs tors. theta energy: -25.159 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: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -468.485443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.485443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.777541 (E_RNA) where: Base-Base interactions energy: -312.217 where: short stacking energy: -137.461 Base-Backbone interact. energy: -0.921 local terms energy: -155.639680 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -42.218 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: 2, replica: 9 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -446.930875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.930875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.980468 (E_RNA) where: Base-Base interactions energy: -308.171 where: short stacking energy: -141.015 Base-Backbone interact. energy: -0.506 local terms energy: -138.303089 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -37.343 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -466.683907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.683907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.138705 (E_RNA) where: Base-Base interactions energy: -319.253 where: short stacking energy: -139.997 Base-Backbone interact. energy: -0.733 local terms energy: -147.152874 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -38.486 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -434.263335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.263335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.533904 (E_RNA) where: Base-Base interactions energy: -293.674 where: short stacking energy: -114.799 Base-Backbone interact. energy: -0.079 local terms energy: -142.780782 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -36.980 Dist. restrs. and SS energy: 2.271 (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: 8 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -432.571988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.571988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.106273 (E_RNA) where: Base-Base interactions energy: -298.066 where: short stacking energy: -128.266 Base-Backbone interact. energy: -0.212 local terms energy: -134.828432 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -37.523 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: 6 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -417.129307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.129307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.932876 (E_RNA) where: Base-Base interactions energy: -288.693 where: short stacking energy: -121.199 Base-Backbone interact. energy: 1.444 local terms energy: -130.684169 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -41.451 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -409.139483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.139483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.301340 (E_RNA) where: Base-Base interactions energy: -281.683 where: short stacking energy: -121.892 Base-Backbone interact. energy: -0.166 local terms energy: -127.452730 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -35.750 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: 7 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -361.364074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.364074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.126758 (E_RNA) where: Base-Base interactions energy: -238.817 where: short stacking energy: -118.950 Base-Backbone interact. energy: -0.538 local terms energy: -122.771701 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -33.327 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: 9, replica: 2 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -358.487339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.487339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.104482 (E_RNA) where: Base-Base interactions energy: -242.390 where: short stacking energy: -110.025 Base-Backbone interact. energy: -1.201 local terms energy: -116.513159 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -19.863 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -32.547 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -341.594370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.594370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.746984 (E_RNA) where: Base-Base interactions energy: -226.390 where: short stacking energy: -99.613 Base-Backbone interact. energy: -0.622 local terms energy: -114.734213 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -29.327 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: 1, replica: 9 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -465.816549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.816549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.194883 (E_RNA) where: Base-Base interactions energy: -321.468 where: short stacking energy: -145.824 Base-Backbone interact. energy: -0.127 local terms energy: -145.599342 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -45.178 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -461.711251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.711251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.049940 (E_RNA) where: Base-Base interactions energy: -317.508 where: short stacking energy: -137.827 Base-Backbone interact. energy: -0.418 local terms energy: -144.123736 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -38.030 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -459.958626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.958626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.173492 (E_RNA) where: Base-Base interactions energy: -313.000 where: short stacking energy: -136.124 Base-Backbone interact. energy: -1.338 local terms energy: -145.835312 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -40.845 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: 370 Temperature: 1.050000 Total energy: -440.154235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.154235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.352586 (E_RNA) where: Base-Base interactions energy: -306.138 where: short stacking energy: -135.970 Base-Backbone interact. energy: -1.113 local terms energy: -133.101165 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -38.589 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: 6 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -419.222738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.222738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.269927 (E_RNA) where: Base-Base interactions energy: -291.468 where: short stacking energy: -131.675 Base-Backbone interact. energy: -0.427 local terms energy: -127.375165 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -35.226 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -427.225869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.225869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.801956 (E_RNA) where: Base-Base interactions energy: -283.145 where: short stacking energy: -132.335 Base-Backbone interact. energy: -0.037 local terms energy: -144.620084 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -43.937 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -389.733872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.733872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.797147 (E_RNA) where: Base-Base interactions energy: -266.807 where: short stacking energy: -121.284 Base-Backbone interact. energy: -0.502 local terms energy: -122.487536 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -33.361 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -363.466034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.466034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.767101 (E_RNA) where: Base-Base interactions energy: -248.632 where: short stacking energy: -104.694 Base-Backbone interact. energy: 1.785 local terms energy: -116.919934 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -30.764 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -357.813198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.813198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.266890 (E_RNA) where: Base-Base interactions energy: -229.361 where: short stacking energy: -106.437 Base-Backbone interact. energy: -0.441 local terms energy: -129.464790 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -31.204 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: 2 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -344.314786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.314786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.713985 (E_RNA) where: Base-Base interactions energy: -233.332 where: short stacking energy: -109.961 Base-Backbone interact. energy: 1.026 local terms energy: -112.407386 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -28.994 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -478.557892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.557892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.715657 (E_RNA) where: Base-Base interactions energy: -322.640 where: short stacking energy: -143.825 Base-Backbone interact. energy: -0.241 local terms energy: -156.834770 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -45.176 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -471.937645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.937645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.132107 (E_RNA) where: Base-Base interactions energy: -320.919 where: short stacking energy: -130.326 Base-Backbone interact. energy: 0.541 local terms energy: -151.753957 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -41.871 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: 5 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -455.513315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.513315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.829197 (E_RNA) where: Base-Base interactions energy: -317.056 where: short stacking energy: -128.803 Base-Backbone interact. energy: -0.674 local terms energy: -138.098975 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -36.311 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: 4, replica: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -434.084512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.084512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.218723 (E_RNA) where: Base-Base interactions energy: -299.452 where: short stacking energy: -135.149 Base-Backbone interact. energy: -0.135 local terms energy: -134.631533 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -39.816 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: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -444.606414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.606414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.826227 (E_RNA) where: Base-Base interactions energy: -303.942 where: short stacking energy: -129.970 Base-Backbone interact. energy: -0.114 local terms energy: -140.770893 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -38.368 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: 8 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -426.226655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.226655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.371892 (E_RNA) where: Base-Base interactions energy: -291.755 where: short stacking energy: -126.304 Base-Backbone interact. energy: -0.155 local terms energy: -134.461368 where: bonds (distance) C4'-P energy: -13.106 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -41.651 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -390.602809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.602809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.884312 (E_RNA) where: Base-Base interactions energy: -262.613 where: short stacking energy: -113.501 Base-Backbone interact. energy: -0.263 local terms energy: -128.008769 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -31.451 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: 8, replica: 4 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -393.023958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.023958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.473305 (E_RNA) where: Base-Base interactions energy: -268.616 where: short stacking energy: -111.438 Base-Backbone interact. energy: 0.536 local terms energy: -127.393409 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -32.550 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -373.987507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.987507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.147868 (E_RNA) where: Base-Base interactions energy: -256.835 where: short stacking energy: -110.485 Base-Backbone interact. energy: -0.110 local terms energy: -117.202790 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -15.842 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -34.575 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: 10, replica: 2 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -355.987720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.987720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.475700 (E_RNA) where: Base-Base interactions energy: -242.679 where: short stacking energy: -112.137 Base-Backbone interact. energy: -0.206 local terms energy: -114.591034 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -32.604 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: 1, replica: 10 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -470.794640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.794640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.150353 (E_RNA) where: Base-Base interactions energy: -318.805 where: short stacking energy: -133.111 Base-Backbone interact. energy: -1.512 local terms energy: -150.833412 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -41.362 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: 2, replica: 9 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -451.519605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.519605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.298458 (E_RNA) where: Base-Base interactions energy: -304.036 where: short stacking energy: -147.722 Base-Backbone interact. energy: -0.044 local terms energy: -149.218359 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -43.729 Dist. restrs. and SS energy: 1.779 (S_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: 372 Temperature: 1.000000 Total energy: -450.741209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.741209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.902578 (E_RNA) where: Base-Base interactions energy: -311.896 where: short stacking energy: -140.507 Base-Backbone interact. energy: -0.215 local terms energy: -138.791591 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -41.267 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -446.594262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.594262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.655592 (E_RNA) where: Base-Base interactions energy: -314.088 where: short stacking energy: -139.543 Base-Backbone interact. energy: -0.793 local terms energy: -131.774598 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -37.572 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: 372 Temperature: 1.100000 Total energy: -430.658752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.658752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.795491 (E_RNA) where: Base-Base interactions energy: -294.340 where: short stacking energy: -134.295 Base-Backbone interact. energy: -0.504 local terms energy: -135.952147 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -40.335 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: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -439.958472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.958472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.055056 (E_RNA) where: Base-Base interactions energy: -304.981 where: short stacking energy: -133.032 Base-Backbone interact. energy: -0.067 local terms energy: -135.007725 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -42.740 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: 1 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -427.463478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.463478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.391403 (E_RNA) where: Base-Base interactions energy: -290.632 where: short stacking energy: -127.838 Base-Backbone interact. energy: -0.181 local terms energy: -137.578609 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -37.229 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -369.526556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.526556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.134502 (E_RNA) where: Base-Base interactions energy: -254.479 where: short stacking energy: -107.387 Base-Backbone interact. energy: -0.289 local terms energy: -115.366078 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -33.484 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: 9, replica: 7 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -374.614166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.614166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.078760 (E_RNA) where: Base-Base interactions energy: -254.237 where: short stacking energy: -116.313 Base-Backbone interact. energy: -0.289 local terms energy: -122.552433 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -34.183 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -340.706454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.706454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.268848 (E_RNA) where: Base-Base interactions energy: -225.218 where: short stacking energy: -95.450 Base-Backbone interact. energy: 0.470 local terms energy: -116.520691 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -25.628 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -472.996722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.996722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.013275 (E_RNA) where: Base-Base interactions energy: -329.158 where: short stacking energy: -150.403 Base-Backbone interact. energy: 1.200 local terms energy: -145.055266 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -40.586 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: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -459.439826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.439826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.636418 (E_RNA) where: Base-Base interactions energy: -309.213 where: short stacking energy: -131.939 Base-Backbone interact. energy: -0.027 local terms energy: -153.395976 where: bonds (distance) C4'-P energy: -30.966 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -42.146 Dist. restrs. and SS energy: 3.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -454.880655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.880655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.970121 (E_RNA) where: Base-Base interactions energy: -314.689 where: short stacking energy: -126.664 Base-Backbone interact. energy: -0.546 local terms energy: -139.734800 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -37.205 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -436.055088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.055088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.466723 (E_RNA) where: Base-Base interactions energy: -298.708 where: short stacking energy: -146.496 Base-Backbone interact. energy: 0.510 local terms energy: -138.269083 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -41.580 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: 5, replica: 5 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -435.855205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.855205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.976408 (E_RNA) where: Base-Base interactions energy: -302.503 where: short stacking energy: -127.689 Base-Backbone interact. energy: -0.107 local terms energy: -133.366747 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -38.498 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: 6 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -441.205132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.205132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.213688 (E_RNA) where: Base-Base interactions energy: -292.102 where: short stacking energy: -135.267 Base-Backbone interact. energy: -0.014 local terms energy: -150.096937 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -377.838229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.838229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.490735 (E_RNA) where: Base-Base interactions energy: -250.648 where: short stacking energy: -116.678 Base-Backbone interact. energy: -0.887 local terms energy: -126.956131 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -37.734 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: 8, replica: 7 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -376.302392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.302392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.600844 (E_RNA) where: Base-Base interactions energy: -249.851 where: short stacking energy: -109.358 Base-Backbone interact. energy: -0.231 local terms energy: -126.519089 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -34.095 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: 4 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -352.084916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.084916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.774236 (E_RNA) where: Base-Base interactions energy: -239.956 where: short stacking energy: -111.977 Base-Backbone interact. energy: -0.212 local terms energy: -112.606089 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -28.778 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -355.519283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.519283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.806327 (E_RNA) where: Base-Base interactions energy: -233.264 where: short stacking energy: -104.269 Base-Backbone interact. energy: -0.267 local terms energy: -123.275552 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -31.091 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -475.804163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.804163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.843634 (E_RNA) where: Base-Base interactions energy: -330.180 where: short stacking energy: -149.345 Base-Backbone interact. energy: -0.003 local terms energy: -145.661044 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -41.709 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -461.702815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.702815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.731645 (E_RNA) where: Base-Base interactions energy: -311.406 where: short stacking energy: -152.399 Base-Backbone interact. energy: -0.058 local terms energy: -152.267283 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -44.763 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -446.150287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.150287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.474967 (E_RNA) where: Base-Base interactions energy: -315.253 where: short stacking energy: -147.699 Base-Backbone interact. energy: -0.040 local terms energy: -131.182225 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -41.907 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -436.126222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.126222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.590932 (E_RNA) where: Base-Base interactions energy: -296.203 where: short stacking energy: -125.827 Base-Backbone interact. energy: -0.137 local terms energy: -140.250890 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -40.622 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -429.271840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.271840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.326731 (E_RNA) where: Base-Base interactions energy: -293.860 where: short stacking energy: -138.595 Base-Backbone interact. energy: -0.006 local terms energy: -136.460451 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -43.553 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: 6, replica: 5 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -436.905719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.905719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.375859 (E_RNA) where: Base-Base interactions energy: -290.834 where: short stacking energy: -137.740 Base-Backbone interact. energy: -0.020 local terms energy: -146.521186 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -45.077 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: 1 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -388.994951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.994951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.337680 (E_RNA) where: Base-Base interactions energy: -262.312 where: short stacking energy: -111.691 Base-Backbone interact. energy: -0.336 local terms energy: -126.688837 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -33.449 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -395.840957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.840957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.363252 (E_RNA) where: Base-Base interactions energy: -260.054 where: short stacking energy: -125.678 Base-Backbone interact. energy: -0.255 local terms energy: -138.054750 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -39.941 Dist. restrs. and SS energy: 2.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -365.022942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.022942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.418481 (E_RNA) where: Base-Base interactions energy: -251.113 where: short stacking energy: -122.120 Base-Backbone interact. energy: 1.834 local terms energy: -116.139588 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -33.682 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: 10, replica: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -349.611381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.611381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.116215 (E_RNA) where: Base-Base interactions energy: -239.766 where: short stacking energy: -113.698 Base-Backbone interact. energy: -0.479 local terms energy: -111.871392 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -28.350 Dist. restrs. and SS energy: 2.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -475.467507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.467507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.550083 (E_RNA) where: Base-Base interactions energy: -333.103 where: short stacking energy: -143.111 Base-Backbone interact. energy: -0.828 local terms energy: -141.618549 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -37.200 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -466.144736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.144736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.279551 (E_RNA) where: Base-Base interactions energy: -317.098 where: short stacking energy: -144.322 Base-Backbone interact. energy: -0.577 local terms energy: -151.604545 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -46.519 Dist. restrs. and SS energy: 3.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -451.523242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.523242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.086452 (E_RNA) where: Base-Base interactions energy: -301.037 where: short stacking energy: -138.945 Base-Backbone interact. energy: -0.215 local terms energy: -150.834485 where: bonds (distance) C4'-P energy: -31.031 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -40.210 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -443.662198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.662198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.714270 (E_RNA) where: Base-Base interactions energy: -307.329 where: short stacking energy: -134.650 Base-Backbone interact. energy: 0.045 local terms energy: -136.429978 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -42.516 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -425.213142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.213142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.395612 (E_RNA) where: Base-Base interactions energy: -292.643 where: short stacking energy: -123.822 Base-Backbone interact. energy: -0.375 local terms energy: -132.377314 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -33.826 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -434.147595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.147595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.304234 (E_RNA) where: Base-Base interactions energy: -293.520 where: short stacking energy: -148.515 Base-Backbone interact. energy: -0.006 local terms energy: -140.777617 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -43.728 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: 7, replica: 1 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -377.999128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.999128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.319145 (E_RNA) where: Base-Base interactions energy: -252.387 where: short stacking energy: -121.707 Base-Backbone interact. energy: -0.691 local terms energy: -127.241191 where: bonds (distance) C4'-P energy: -16.423 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -36.618 Dist. restrs. and SS energy: 2.320 (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: 2 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -366.637833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.637833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.953892 (E_RNA) where: Base-Base interactions energy: -253.459 where: short stacking energy: -109.942 Base-Backbone interact. energy: -0.295 local terms energy: -114.199486 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -32.073 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -356.288801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.288801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.432348 (E_RNA) where: Base-Base interactions energy: -241.123 where: short stacking energy: -107.472 Base-Backbone interact. energy: -0.249 local terms energy: -115.060153 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -33.409 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -365.309164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.309164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.151316 (E_RNA) where: Base-Base interactions energy: -244.453 where: short stacking energy: -118.850 Base-Backbone interact. energy: -0.055 local terms energy: -121.643105 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -32.728 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -470.869600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.869600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.067833 (E_RNA) where: Base-Base interactions energy: -325.688 where: short stacking energy: -140.611 Base-Backbone interact. energy: -0.146 local terms energy: -145.233960 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -41.577 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -456.246987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.246987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.090804 (E_RNA) where: Base-Base interactions energy: -320.004 where: short stacking energy: -157.440 Base-Backbone interact. energy: -0.438 local terms energy: -136.649417 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -44.332 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: 376 Temperature: 1.000000 Total energy: -447.665371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.665371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.721193 (E_RNA) where: Base-Base interactions energy: -300.883 where: short stacking energy: -138.488 Base-Backbone interact. energy: -0.259 local terms energy: -148.580051 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -43.417 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: 4, replica: 8 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -450.126240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.126240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.324563 (E_RNA) where: Base-Base interactions energy: -300.408 where: short stacking energy: -147.562 Base-Backbone interact. energy: -1.131 local terms energy: -148.785509 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -44.050 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: 376 Temperature: 1.100000 Total energy: -439.251833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.251833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.541580 (E_RNA) where: Base-Base interactions energy: -298.557 where: short stacking energy: -138.594 Base-Backbone interact. energy: -0.307 local terms energy: -140.677089 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -43.876 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -433.641765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.641765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.989166 (E_RNA) where: Base-Base interactions energy: -298.625 where: short stacking energy: -134.663 Base-Backbone interact. energy: -0.020 local terms energy: -135.344118 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -38.816 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -391.670907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.670907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.893566 (E_RNA) where: Base-Base interactions energy: -264.626 where: short stacking energy: -124.776 Base-Backbone interact. energy: -0.458 local terms energy: -126.809130 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -32.237 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: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -379.579856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.579856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.183872 (E_RNA) where: Base-Base interactions energy: -254.018 where: short stacking energy: -120.470 Base-Backbone interact. energy: -0.301 local terms energy: -126.865034 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -34.472 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -359.623782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.623782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.824664 (E_RNA) where: Base-Base interactions energy: -256.077 where: short stacking energy: -120.912 Base-Backbone interact. energy: -0.541 local terms energy: -105.206465 where: bonds (distance) C4'-P energy: -16.581 bonds (distance) P-C4' energy: -15.197 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -33.648 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -343.437384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.437384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.982309 (E_RNA) where: Base-Base interactions energy: -229.669 where: short stacking energy: -94.382 Base-Backbone interact. energy: -0.180 local terms energy: -115.133165 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -30.019 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -472.633059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.633059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.687349 (E_RNA) where: Base-Base interactions energy: -331.157 where: short stacking energy: -147.529 Base-Backbone interact. energy: 0.834 local terms energy: -142.364903 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -39.557 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -478.509421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.509421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.743766 (E_RNA) where: Base-Base interactions energy: -319.964 where: short stacking energy: -158.821 Base-Backbone interact. energy: -0.128 local terms energy: -158.652392 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -45.826 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: 6 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -453.190191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.190191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.287562 (E_RNA) where: Base-Base interactions energy: -312.125 where: short stacking energy: -157.057 Base-Backbone interact. energy: -0.095 local terms energy: -141.067913 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -45.936 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: 8 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -444.073142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.073142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.315673 (E_RNA) where: Base-Base interactions energy: -298.386 where: short stacking energy: -146.261 Base-Backbone interact. energy: -0.298 local terms energy: -145.631595 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -41.910 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: 3 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -430.930972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.930972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.175656 (E_RNA) where: Base-Base interactions energy: -290.889 where: short stacking energy: -136.033 Base-Backbone interact. energy: -0.310 local terms energy: -139.976733 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -41.734 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -432.045396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.045396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.057125 (E_RNA) where: Base-Base interactions energy: -293.994 where: short stacking energy: -132.717 Base-Backbone interact. energy: -0.389 local terms energy: -137.674362 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -40.721 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -419.600694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.600694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.912345 (E_RNA) where: Base-Base interactions energy: -292.185 where: short stacking energy: -125.034 Base-Backbone interact. energy: 0.267 local terms energy: -128.993750 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -37.082 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -352.572953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.572953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.916487 (E_RNA) where: Base-Base interactions energy: -237.396 where: short stacking energy: -113.927 Base-Backbone interact. energy: -0.625 local terms energy: -114.895251 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -32.465 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -399.848487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.848487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.511613 (E_RNA) where: Base-Base interactions energy: -277.410 where: short stacking energy: -126.281 Base-Backbone interact. energy: -0.168 local terms energy: -122.933576 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -42.672 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -352.635040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.635040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.982771 (E_RNA) where: Base-Base interactions energy: -237.044 where: short stacking energy: -102.201 Base-Backbone interact. energy: -1.063 local terms energy: -114.876142 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -31.714 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: 1, replica: 9 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -469.019256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.019256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.019256 (E_RNA) where: Base-Base interactions energy: -316.685 where: short stacking energy: -154.067 Base-Backbone interact. energy: -0.022 local terms energy: -152.312382 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -47.053 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -471.584065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.584065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.610430 (E_RNA) where: Base-Base interactions energy: -322.612 where: short stacking energy: -137.520 Base-Backbone interact. energy: -1.011 local terms energy: -147.987616 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -40.714 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -455.278122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.278122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.513065 (E_RNA) where: Base-Base interactions energy: -309.229 where: short stacking energy: -150.969 Base-Backbone interact. energy: -0.000 local terms energy: -146.283248 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -44.811 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -448.660184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.660184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.946441 (E_RNA) where: Base-Base interactions energy: -307.684 where: short stacking energy: -145.541 Base-Backbone interact. energy: -0.042 local terms energy: -141.220651 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -41.589 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -444.464133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.464133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.527374 (E_RNA) where: Base-Base interactions energy: -308.257 where: short stacking energy: -144.256 Base-Backbone interact. energy: -0.401 local terms energy: -135.869507 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -44.518 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -416.152373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.152373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.312822 (E_RNA) where: Base-Base interactions energy: -284.692 where: short stacking energy: -126.735 Base-Backbone interact. energy: -0.286 local terms energy: -131.335255 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -39.213 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -368.876167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.876167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.555845 (E_RNA) where: Base-Base interactions energy: -231.055 where: short stacking energy: -99.190 Base-Backbone interact. energy: -0.044 local terms energy: -138.457252 where: bonds (distance) C4'-P energy: -30.376 bonds (distance) P-C4' energy: -32.244 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -30.212 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: 2 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -391.229266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.229266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.106425 (E_RNA) where: Base-Base interactions energy: -253.713 where: short stacking energy: -107.986 Base-Backbone interact. energy: -0.316 local terms energy: -138.078186 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -31.353 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: 9, replica: 1 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -376.504660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.504660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.020310 (E_RNA) where: Base-Base interactions energy: -269.286 where: short stacking energy: -110.644 Base-Backbone interact. energy: -0.111 local terms energy: -107.623537 where: bonds (distance) C4'-P energy: -13.086 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -20.857 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -34.140 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -351.410486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.410486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.807459 (E_RNA) where: Base-Base interactions energy: -225.751 where: short stacking energy: -97.521 Base-Backbone interact. energy: -0.063 local terms energy: -125.993754 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -33.937 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -461.541832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.541832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.623837 (E_RNA) where: Base-Base interactions energy: -311.637 where: short stacking energy: -140.264 Base-Backbone interact. energy: -0.297 local terms energy: -149.689235 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -42.204 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -459.219956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.219956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.424975 (E_RNA) where: Base-Base interactions energy: -305.713 where: short stacking energy: -146.483 Base-Backbone interact. energy: -0.342 local terms energy: -153.369550 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -43.562 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -468.378826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.378826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.404365 (E_RNA) where: Base-Base interactions energy: -322.733 where: short stacking energy: -147.985 Base-Backbone interact. energy: -0.587 local terms energy: -145.084065 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -42.319 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: 5 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -439.973872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.973872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.497696 (E_RNA) where: Base-Base interactions energy: -312.481 where: short stacking energy: -132.295 Base-Backbone interact. energy: -0.358 local terms energy: -128.658912 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -39.237 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: 5, replica: 6 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -438.172152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.172152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.579778 (E_RNA) where: Base-Base interactions energy: -297.429 where: short stacking energy: -138.336 Base-Backbone interact. energy: -0.723 local terms energy: -140.427718 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -40.073 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: 6, replica: 7 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -389.104313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.104313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.781168 (E_RNA) where: Base-Base interactions energy: -262.356 where: short stacking energy: -134.783 Base-Backbone interact. energy: 0.591 local terms energy: -128.016439 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -36.009 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: 7, replica: 3 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -393.119974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.119974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.370645 (E_RNA) where: Base-Base interactions energy: -265.581 where: short stacking energy: -113.525 Base-Backbone interact. energy: -0.155 local terms energy: -127.634985 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -21.104 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -32.258 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: 8, replica: 1 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -351.385666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.385666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.173179 (E_RNA) where: Base-Base interactions energy: -236.349 where: short stacking energy: -105.432 Base-Backbone interact. energy: -0.562 local terms energy: -117.262162 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -28.636 Dist. restrs. and SS energy: 2.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -373.812147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.812147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.701811 (E_RNA) where: Base-Base interactions energy: -250.156 where: short stacking energy: -127.734 Base-Backbone interact. energy: -0.090 local terms energy: -126.455694 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -41.174 Dist. restrs. and SS energy: 2.890 (S_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: 379 Temperature: 1.350000 Total energy: -344.512748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.512748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.010839 (E_RNA) where: Base-Base interactions energy: -241.553 where: short stacking energy: -103.899 Base-Backbone interact. energy: -0.120 local terms energy: -103.337839 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -29.513 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: 8 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -466.638316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.638316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.737214 (E_RNA) where: Base-Base interactions energy: -314.258 where: short stacking energy: -147.344 Base-Backbone interact. energy: -0.081 local terms energy: -152.398246 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -46.004 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -463.161986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.161986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.354482 (E_RNA) where: Base-Base interactions energy: -309.308 where: short stacking energy: -149.528 Base-Backbone interact. energy: -0.006 local terms energy: -154.040658 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -45.608 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: 10 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -443.368739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.368739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.448075 (E_RNA) where: Base-Base interactions energy: -309.138 where: short stacking energy: -135.916 Base-Backbone interact. energy: -0.009 local terms energy: -134.300721 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -42.481 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -441.482917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.482917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.103512 (E_RNA) where: Base-Base interactions energy: -293.016 where: short stacking energy: -136.342 Base-Backbone interact. energy: -0.908 local terms energy: -148.179523 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -43.788 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: 5, replica: 7 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -416.772740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.772740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.362062 (E_RNA) where: Base-Base interactions energy: -287.255 where: short stacking energy: -122.799 Base-Backbone interact. energy: -0.057 local terms energy: -130.051029 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -32.480 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -421.226246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.226246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.287394 (E_RNA) where: Base-Base interactions energy: -279.207 where: short stacking energy: -131.036 Base-Backbone interact. energy: -0.078 local terms energy: -142.002633 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -42.661 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: 3 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -413.373486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.373486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.458968 (E_RNA) where: Base-Base interactions energy: -295.917 where: short stacking energy: -122.494 Base-Backbone interact. energy: -0.891 local terms energy: -116.650649 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -33.004 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -364.831364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.831364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.143105 (E_RNA) where: Base-Base interactions energy: -242.490 where: short stacking energy: -120.837 Base-Backbone interact. energy: -0.208 local terms energy: -122.444748 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -37.712 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: 9, replica: 4 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -335.801862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.801862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.908470 (E_RNA) where: Base-Base interactions energy: -222.062 where: short stacking energy: -97.943 Base-Backbone interact. energy: -1.283 local terms energy: -112.563356 where: bonds (distance) C4'-P energy: -30.423 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -22.542 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -362.783966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.783966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.574129 (E_RNA) where: Base-Base interactions energy: -238.694 where: short stacking energy: -103.015 Base-Backbone interact. energy: -0.358 local terms energy: -124.522238 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -31.001 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -471.464308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.464308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.373801 (E_RNA) where: Base-Base interactions energy: -322.772 where: short stacking energy: -153.753 Base-Backbone interact. energy: -0.102 local terms energy: -150.500460 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -46.646 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -466.811700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.811700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.852675 (E_RNA) where: Base-Base interactions energy: -309.107 where: short stacking energy: -147.264 Base-Backbone interact. energy: -0.006 local terms energy: -157.739813 where: bonds (distance) C4'-P energy: -29.777 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -45.153 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -458.830357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.830357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.032411 (E_RNA) where: Base-Base interactions energy: -315.517 where: short stacking energy: -148.173 Base-Backbone interact. energy: 0.006 local terms energy: -143.522166 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -41.756 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: 4, replica: 7 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -439.888327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.888327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.905123 (E_RNA) where: Base-Base interactions energy: -316.607 where: short stacking energy: -131.367 Base-Backbone interact. energy: -0.407 local terms energy: -122.891442 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -21.774 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -40.329 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -433.934318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.934318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.080756 (E_RNA) where: Base-Base interactions energy: -288.952 where: short stacking energy: -137.156 Base-Backbone interact. energy: 1.038 local terms energy: -146.166536 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -42.594 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -386.468905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.468905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.814804 (E_RNA) where: Base-Base interactions energy: -258.773 where: short stacking energy: -119.960 Base-Backbone interact. energy: -0.437 local terms energy: -127.604720 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -36.233 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: 3 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -371.542000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.542000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.121396 (E_RNA) where: Base-Base interactions energy: -246.629 where: short stacking energy: -106.887 Base-Backbone interact. energy: -0.287 local terms energy: -126.205182 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -33.806 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -385.895866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.895866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.333141 (E_RNA) where: Base-Base interactions energy: -252.702 where: short stacking energy: -119.728 Base-Backbone interact. energy: -0.829 local terms energy: -132.801776 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -38.625 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: 381 Temperature: 1.300000 Total energy: -366.305202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.305202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.653782 (E_RNA) where: Base-Base interactions energy: -234.515 where: short stacking energy: -113.173 Base-Backbone interact. energy: -0.115 local terms energy: -132.023906 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -32.426 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: 2 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -338.588508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.588508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.199488 (E_RNA) where: Base-Base interactions energy: -235.934 where: short stacking energy: -110.574 Base-Backbone interact. energy: 1.453 local terms energy: -104.718189 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -9.752 tors. eta vs tors. theta energy: -35.166 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -468.269950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.269950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.365484 (E_RNA) where: Base-Base interactions energy: -320.772 where: short stacking energy: -152.173 Base-Backbone interact. energy: -0.005 local terms energy: -147.588673 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -45.524 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -467.235635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.235635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.371419 (E_RNA) where: Base-Base interactions energy: -320.578 where: short stacking energy: -155.280 Base-Backbone interact. energy: -0.333 local terms energy: -146.460646 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -44.432 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: 10 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -448.782831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.782831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.870021 (E_RNA) where: Base-Base interactions energy: -292.223 where: short stacking energy: -145.997 Base-Backbone interact. energy: -0.004 local terms energy: -156.643004 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -48.662 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: 7 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -450.679531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.679531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.961124 (E_RNA) where: Base-Base interactions energy: -305.956 where: short stacking energy: -135.266 Base-Backbone interact. energy: 0.329 local terms energy: -148.333725 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -43.449 Dist. restrs. and SS energy: 3.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -427.354443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.354443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.732469 (E_RNA) where: Base-Base interactions energy: -288.229 where: short stacking energy: -131.769 Base-Backbone interact. energy: -0.019 local terms energy: -141.484358 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -41.277 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -432.704910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.704910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.930145 (E_RNA) where: Base-Base interactions energy: -291.721 where: short stacking energy: -124.094 Base-Backbone interact. energy: -0.253 local terms energy: -140.955905 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -38.887 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: 382 Temperature: 1.200000 Total energy: -385.685650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.685650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.781084 (E_RNA) where: Base-Base interactions energy: -264.507 where: short stacking energy: -121.222 Base-Backbone interact. energy: -0.002 local terms energy: -121.271870 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -37.922 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -372.232398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.232398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.812013 (E_RNA) where: Base-Base interactions energy: -264.471 where: short stacking energy: -121.209 Base-Backbone interact. energy: -1.268 local terms energy: -108.073691 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -16.990 flat angles C4'-P-C4' energy: -20.943 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -34.166 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: 2 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -357.750017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.750017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.384822 (E_RNA) where: Base-Base interactions energy: -231.258 where: short stacking energy: -105.443 Base-Backbone interact. energy: -0.166 local terms energy: -126.961646 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -30.302 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -360.220898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.220898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.230764 (E_RNA) where: Base-Base interactions energy: -252.827 where: short stacking energy: -114.543 Base-Backbone interact. energy: -0.210 local terms energy: -109.193798 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -22.533 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: 1, replica: 8 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -474.454279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.454279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.463513 (E_RNA) where: Base-Base interactions energy: -323.563 where: short stacking energy: -151.127 Base-Backbone interact. energy: -0.063 local terms energy: -150.837420 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -43.282 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -464.716913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.716913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.743577 (E_RNA) where: Base-Base interactions energy: -319.871 where: short stacking energy: -155.583 Base-Backbone interact. energy: -0.314 local terms energy: -144.558184 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -42.207 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -458.273405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.273405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.776497 (E_RNA) where: Base-Base interactions energy: -316.036 where: short stacking energy: -145.301 Base-Backbone interact. energy: -0.006 local terms energy: -142.734519 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -45.648 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -450.348369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.348369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.771789 (E_RNA) where: Base-Base interactions energy: -306.499 where: short stacking energy: -136.782 Base-Backbone interact. energy: -0.138 local terms energy: -144.134526 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -40.817 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: 5 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -431.835485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.835485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.623810 (E_RNA) where: Base-Base interactions energy: -295.184 where: short stacking energy: -122.683 Base-Backbone interact. energy: 2.162 local terms energy: -141.601696 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -34.151 Dist. restrs. and SS energy: 2.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -384.583269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.583269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.935421 (E_RNA) where: Base-Base interactions energy: -253.128 where: short stacking energy: -125.840 Base-Backbone interact. energy: -0.013 local terms energy: -131.794591 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -36.137 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -388.710092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.710092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.450960 (E_RNA) where: Base-Base interactions energy: -260.336 where: short stacking energy: -123.253 Base-Backbone interact. energy: -0.196 local terms energy: -129.918430 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -37.968 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: 8, replica: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -380.978528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.978528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.168113 (E_RNA) where: Base-Base interactions energy: -254.749 where: short stacking energy: -119.999 Base-Backbone interact. energy: -0.291 local terms energy: -126.128396 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -16.919 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -33.878 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: 2 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -360.460609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.460609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.060623 (E_RNA) where: Base-Base interactions energy: -232.247 where: short stacking energy: -105.727 Base-Backbone interact. energy: -0.588 local terms energy: -128.226310 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -35.119 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: 10, replica: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -340.329754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.329754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.006431 (E_RNA) where: Base-Base interactions energy: -233.073 where: short stacking energy: -106.991 Base-Backbone interact. energy: -0.534 local terms energy: -107.399833 where: bonds (distance) C4'-P energy: -12.597 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -29.167 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: 1, replica: 9 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -468.942483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.942483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.058995 (E_RNA) where: Base-Base interactions energy: -315.437 where: short stacking energy: -152.119 Base-Backbone interact. energy: -0.429 local terms energy: -153.192937 where: bonds (distance) C4'-P energy: -30.448 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -44.434 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: 8 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -464.747617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.747617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.896458 (E_RNA) where: Base-Base interactions energy: -313.230 where: short stacking energy: -154.478 Base-Backbone interact. energy: -0.124 local terms energy: -151.542107 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -46.031 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -448.317848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.317848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.369820 (E_RNA) where: Base-Base interactions energy: -313.629 where: short stacking energy: -139.883 Base-Backbone interact. energy: -0.090 local terms energy: -134.650607 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -38.470 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -448.187435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.187435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.518911 (E_RNA) where: Base-Base interactions energy: -309.535 where: short stacking energy: -141.071 Base-Backbone interact. energy: -0.362 local terms energy: -138.621428 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -43.332 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -415.996514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.996514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.154845 (E_RNA) where: Base-Base interactions energy: -283.068 where: short stacking energy: -136.377 Base-Backbone interact. energy: -0.269 local terms energy: -132.818412 where: bonds (distance) C4'-P energy: -14.224 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -39.718 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -398.289276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.289276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.808575 (E_RNA) where: Base-Base interactions energy: -278.963 where: short stacking energy: -120.547 Base-Backbone interact. energy: -1.004 local terms energy: -119.841789 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -20.815 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -35.715 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -368.690856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.690856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.816986 (E_RNA) where: Base-Base interactions energy: -243.662 where: short stacking energy: -114.361 Base-Backbone interact. energy: 0.360 local terms energy: -127.515054 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -36.272 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: 8, replica: 3 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -380.300093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.300093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.238103 (E_RNA) where: Base-Base interactions energy: -259.674 where: short stacking energy: -116.729 Base-Backbone interact. energy: -0.021 local terms energy: -123.542660 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -33.983 Dist. restrs. and SS energy: 2.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -374.205464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.205464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.633650 (E_RNA) where: Base-Base interactions energy: -247.900 where: short stacking energy: -128.863 Base-Backbone interact. energy: -0.019 local terms energy: -126.713996 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -18.385 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -30.281 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: 10, replica: 2 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -338.598769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.598769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.507552 (E_RNA) where: Base-Base interactions energy: -238.835 where: short stacking energy: -112.407 Base-Backbone interact. energy: -0.055 local terms energy: -102.617599 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -32.862 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -465.538062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.538062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.593696 (E_RNA) where: Base-Base interactions energy: -323.479 where: short stacking energy: -140.788 Base-Backbone interact. energy: 0.416 local terms energy: -142.531346 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -42.822 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -453.193548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.193548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.444827 (E_RNA) where: Base-Base interactions energy: -305.875 where: short stacking energy: -146.448 Base-Backbone interact. energy: -0.024 local terms energy: -147.545992 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -43.937 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: 8 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -462.841341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.841341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.287270 (E_RNA) where: Base-Base interactions energy: -308.530 where: short stacking energy: -144.727 Base-Backbone interact. energy: -0.011 local terms energy: -154.746449 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -43.963 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -455.601893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.601893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.966464 (E_RNA) where: Base-Base interactions energy: -304.991 where: short stacking energy: -146.305 Base-Backbone interact. energy: -0.558 local terms energy: -150.417907 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -43.396 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -430.192589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.192589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.460609 (E_RNA) where: Base-Base interactions energy: -291.147 where: short stacking energy: -136.545 Base-Backbone interact. energy: -0.454 local terms energy: -138.859284 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -40.534 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: 6, replica: 1 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -393.997026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.997026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.395671 (E_RNA) where: Base-Base interactions energy: -269.033 where: short stacking energy: -105.026 Base-Backbone interact. energy: -0.294 local terms energy: -125.069110 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -33.179 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -402.606867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.606867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.041072 (E_RNA) where: Base-Base interactions energy: -267.139 where: short stacking energy: -135.949 Base-Backbone interact. energy: -1.056 local terms energy: -134.846394 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -37.739 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: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -376.205257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.205257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.753585 (E_RNA) where: Base-Base interactions energy: -241.890 where: short stacking energy: -111.644 Base-Backbone interact. energy: -0.030 local terms energy: -134.833263 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -33.827 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: 3 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -378.386974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.386974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.552658 (E_RNA) where: Base-Base interactions energy: -263.817 where: short stacking energy: -112.058 Base-Backbone interact. energy: -0.378 local terms energy: -114.357622 where: bonds (distance) C4'-P energy: -13.409 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -31.235 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -329.377349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.377349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.647603 (E_RNA) where: Base-Base interactions energy: -204.278 where: short stacking energy: -87.534 Base-Backbone interact. energy: -0.892 local terms energy: -124.477836 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -31.045 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: 1, replica: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -466.878458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.878458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.001846 (E_RNA) where: Base-Base interactions energy: -327.121 where: short stacking energy: -143.351 Base-Backbone interact. energy: -0.617 local terms energy: -139.263452 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -39.504 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: 386 Temperature: 0.950000 Total energy: -470.530680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.530680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.738249 (E_RNA) where: Base-Base interactions energy: -322.431 where: short stacking energy: -149.451 Base-Backbone interact. energy: -0.004 local terms energy: -150.302757 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -46.145 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -460.572691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.572691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.648491 (E_RNA) where: Base-Base interactions energy: -320.137 where: short stacking energy: -148.266 Base-Backbone interact. energy: -0.085 local terms energy: -140.426181 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -43.520 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -443.366323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.366323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.466927 (E_RNA) where: Base-Base interactions energy: -296.649 where: short stacking energy: -132.964 Base-Backbone interact. energy: -0.178 local terms energy: -146.639970 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -42.246 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -422.618780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.618780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.920369 (E_RNA) where: Base-Base interactions energy: -293.801 where: short stacking energy: -128.560 Base-Backbone interact. energy: -0.375 local terms energy: -128.744276 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -39.625 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -405.026558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.026558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.167015 (E_RNA) where: Base-Base interactions energy: -275.211 where: short stacking energy: -130.505 Base-Backbone interact. energy: -0.640 local terms energy: -129.316746 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -10.462 tors. eta vs tors. theta energy: -40.278 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -379.538792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.538792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.525283 (E_RNA) where: Base-Base interactions energy: -257.960 where: short stacking energy: -111.942 Base-Backbone interact. energy: -0.638 local terms energy: -123.927668 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -19.898 flat angles C4'-P-C4' energy: -22.160 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -38.143 Dist. restrs. and SS energy: 2.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -407.873161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.873161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.099266 (E_RNA) where: Base-Base interactions energy: -277.766 where: short stacking energy: -119.662 Base-Backbone interact. energy: -0.158 local terms energy: -132.175123 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -36.450 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -353.343568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.343568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.218820 (E_RNA) where: Base-Base interactions energy: -235.722 where: short stacking energy: -109.878 Base-Backbone interact. energy: -0.441 local terms energy: -118.056494 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -30.508 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: 10, replica: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -340.163650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.163650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.586401 (E_RNA) where: Base-Base interactions energy: -232.982 where: short stacking energy: -115.318 Base-Backbone interact. energy: -0.125 local terms energy: -107.479274 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: -33.159 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -473.437129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.437129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.560637 (E_RNA) where: Base-Base interactions energy: -318.894 where: short stacking energy: -144.236 Base-Backbone interact. energy: -0.219 local terms energy: -154.447366 where: bonds (distance) C4'-P energy: -29.644 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -41.175 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: 7 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -467.685362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.685362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.114333 (E_RNA) where: Base-Base interactions energy: -323.007 where: short stacking energy: -141.486 Base-Backbone interact. energy: -0.018 local terms energy: -146.089829 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -45.349 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: 3, replica: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -450.760100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.760100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.832838 (E_RNA) where: Base-Base interactions energy: -305.072 where: short stacking energy: -134.599 Base-Backbone interact. energy: -0.009 local terms energy: -145.751678 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -41.968 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -453.028758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.028758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.183385 (E_RNA) where: Base-Base interactions energy: -305.972 where: short stacking energy: -141.129 Base-Backbone interact. energy: -1.130 local terms energy: -146.080566 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -45.197 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -451.337864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.337864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.604369 (E_RNA) where: Base-Base interactions energy: -308.053 where: short stacking energy: -141.092 Base-Backbone interact. energy: -0.054 local terms energy: -143.496939 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -45.147 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -399.350059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.350059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.667282 (E_RNA) where: Base-Base interactions energy: -264.151 where: short stacking energy: -124.137 Base-Backbone interact. energy: -0.124 local terms energy: -137.391865 where: bonds (distance) C4'-P energy: -32.257 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -39.015 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -376.182177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.182177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.215071 (E_RNA) where: Base-Base interactions energy: -252.037 where: short stacking energy: -120.619 Base-Backbone interact. energy: 0.020 local terms energy: -125.198790 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -9.736 tors. eta vs tors. theta energy: -34.051 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -379.287530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.287530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.983227 (E_RNA) where: Base-Base interactions energy: -250.610 where: short stacking energy: -121.915 Base-Backbone interact. energy: -0.956 local terms energy: -128.416948 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -40.230 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: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -358.793216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.793216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.337342 (E_RNA) where: Base-Base interactions energy: -252.439 where: short stacking energy: -125.269 Base-Backbone interact. energy: 4.483 local terms energy: -111.381430 where: bonds (distance) C4'-P energy: -15.513 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -37.296 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -344.773779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.773779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.144955 (E_RNA) where: Base-Base interactions energy: -219.935 where: short stacking energy: -99.876 Base-Backbone interact. energy: -0.282 local terms energy: -124.928335 where: bonds (distance) C4'-P energy: -31.984 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -14.188 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -31.885 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -457.833321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.833321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.880617 (E_RNA) where: Base-Base interactions energy: -314.050 where: short stacking energy: -140.423 Base-Backbone interact. energy: -0.397 local terms energy: -143.433006 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -41.948 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -456.527948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.527948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.393183 (E_RNA) where: Base-Base interactions energy: -309.847 where: short stacking energy: -142.614 Base-Backbone interact. energy: -0.002 local terms energy: -148.544584 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -43.631 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -451.588058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.588058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.843150 (E_RNA) where: Base-Base interactions energy: -308.035 where: short stacking energy: -140.931 Base-Backbone interact. energy: -0.595 local terms energy: -143.213562 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -45.908 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -449.089006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.089006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.881365 (E_RNA) where: Base-Base interactions energy: -304.814 where: short stacking energy: -140.874 Base-Backbone interact. energy: -0.351 local terms energy: -144.715822 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -45.287 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: 6 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -438.794734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.794734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.466855 (E_RNA) where: Base-Base interactions energy: -308.579 where: short stacking energy: -127.678 Base-Backbone interact. energy: -0.014 local terms energy: -131.873282 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -37.987 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: 6, replica: 5 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -442.201388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.201388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.233713 (E_RNA) where: Base-Base interactions energy: -294.954 where: short stacking energy: -146.754 Base-Backbone interact. energy: -0.030 local terms energy: -147.249417 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -43.101 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -404.732488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.732488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.640531 (E_RNA) where: Base-Base interactions energy: -289.147 where: short stacking energy: -130.233 Base-Backbone interact. energy: -0.076 local terms energy: -117.417562 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -15.870 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -38.625 Dist. restrs. and SS energy: 1.908 (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: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -370.948308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.948308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.828455 (E_RNA) where: Base-Base interactions energy: -251.970 where: short stacking energy: -123.625 Base-Backbone interact. energy: -0.098 local terms energy: -120.759944 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -32.202 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -370.843769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.843769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.134217 (E_RNA) where: Base-Base interactions energy: -253.940 where: short stacking energy: -116.942 Base-Backbone interact. energy: -0.467 local terms energy: -116.727061 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -16.324 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -31.755 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -327.727103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.727103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.100026 (E_RNA) where: Base-Base interactions energy: -220.649 where: short stacking energy: -93.504 Base-Backbone interact. energy: -0.617 local terms energy: -107.833390 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -27.556 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: 1, replica: 9 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -461.525080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.525080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.631332 (E_RNA) where: Base-Base interactions energy: -318.336 where: short stacking energy: -137.894 Base-Backbone interact. energy: 0.487 local terms energy: -143.781921 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -36.818 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: 7 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -457.941228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.941228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.285491 (E_RNA) where: Base-Base interactions energy: -316.937 where: short stacking energy: -144.916 Base-Backbone interact. energy: -0.233 local terms energy: -143.114894 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -44.970 Dist. restrs. and SS energy: 2.344 (S_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: 389 Temperature: 1.000000 Total energy: -450.854771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.854771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.966680 (E_RNA) where: Base-Base interactions energy: -305.405 where: short stacking energy: -137.206 Base-Backbone interact. energy: 0.868 local terms energy: -146.429931 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -43.430 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: 10 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -438.134748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.134748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.517124 (E_RNA) where: Base-Base interactions energy: -296.389 where: short stacking energy: -143.603 Base-Backbone interact. energy: -0.005 local terms energy: -142.123942 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -43.948 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -434.838699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.838699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.486887 (E_RNA) where: Base-Base interactions energy: -295.663 where: short stacking energy: -139.501 Base-Backbone interact. energy: -0.092 local terms energy: -139.732222 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -38.850 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: 6, replica: 5 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -419.053421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.053421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.356382 (E_RNA) where: Base-Base interactions energy: -284.769 where: short stacking energy: -127.801 Base-Backbone interact. energy: -0.623 local terms energy: -135.963675 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -37.027 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: 7, replica: 4 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -379.272047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.272047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.654800 (E_RNA) where: Base-Base interactions energy: -260.324 where: short stacking energy: -121.639 Base-Backbone interact. energy: -0.468 local terms energy: -119.862643 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -29.342 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: 3 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -359.773448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.773448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.277844 (E_RNA) where: Base-Base interactions energy: -247.756 where: short stacking energy: -115.494 Base-Backbone interact. energy: -0.519 local terms energy: -113.003203 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -29.117 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -368.354977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.354977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.646322 (E_RNA) where: Base-Base interactions energy: -245.374 where: short stacking energy: -99.312 Base-Backbone interact. energy: -1.834 local terms energy: -121.438100 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -27.035 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -349.473822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.473822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.338376 (E_RNA) where: Base-Base interactions energy: -231.696 where: short stacking energy: -108.447 Base-Backbone interact. energy: 4.540 local terms energy: -124.182130 where: bonds (distance) C4'-P energy: -13.280 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -38.450 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -475.949665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.949665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.713246 (E_RNA) where: Base-Base interactions energy: -326.041 where: short stacking energy: -147.581 Base-Backbone interact. energy: -0.234 local terms energy: -151.437973 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -45.938 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -452.876192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.876192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.902953 (E_RNA) where: Base-Base interactions energy: -312.598 where: short stacking energy: -146.421 Base-Backbone interact. energy: -0.028 local terms energy: -140.277148 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -37.151 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -439.109419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.109419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.470660 (E_RNA) where: Base-Base interactions energy: -298.952 where: short stacking energy: -131.351 Base-Backbone interact. energy: -0.494 local terms energy: -140.024593 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -38.168 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: 4, replica: 8 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -448.359047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.359047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.567363 (E_RNA) where: Base-Base interactions energy: -307.195 where: short stacking energy: -146.903 Base-Backbone interact. energy: -0.498 local terms energy: -140.874897 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -43.790 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: 5 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -422.462223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.462223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.509005 (E_RNA) where: Base-Base interactions energy: -293.021 where: short stacking energy: -119.605 Base-Backbone interact. energy: -0.110 local terms energy: -129.377881 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -38.391 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -436.554451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.554451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.840543 (E_RNA) where: Base-Base interactions energy: -297.420 where: short stacking energy: -134.459 Base-Backbone interact. energy: 0.378 local terms energy: -139.798142 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -42.648 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: 390 Temperature: 1.200000 Total energy: -371.808792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.808792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.990329 (E_RNA) where: Base-Base interactions energy: -255.637 where: short stacking energy: -119.056 Base-Backbone interact. energy: -0.501 local terms energy: -115.852291 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -33.830 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: 4 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -366.487402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.487402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.864339 (E_RNA) where: Base-Base interactions energy: -238.869 where: short stacking energy: -109.736 Base-Backbone interact. energy: -0.624 local terms energy: -129.370608 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -28.942 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -351.314865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.314865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.241145 (E_RNA) where: Base-Base interactions energy: -234.692 where: short stacking energy: -115.305 Base-Backbone interact. energy: -0.392 local terms energy: -117.157510 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -29.911 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: 10, replica: 1 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -359.363277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.363277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.049615 (E_RNA) where: Base-Base interactions energy: -252.535 where: short stacking energy: -107.243 Base-Backbone interact. energy: -0.248 local terms energy: -108.266724 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -32.769 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: 1, replica: 7 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -460.587520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.587520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.767463 (E_RNA) where: Base-Base interactions energy: -315.729 where: short stacking energy: -149.233 Base-Backbone interact. energy: -0.005 local terms energy: -146.033692 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -46.130 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: 2, replica: 10 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -461.903982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.903982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.060740 (E_RNA) where: Base-Base interactions energy: -316.229 where: short stacking energy: -144.171 Base-Backbone interact. energy: -0.132 local terms energy: -145.699771 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -42.801 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: 9 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -457.059001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.059001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.725690 (E_RNA) where: Base-Base interactions energy: -307.665 where: short stacking energy: -149.750 Base-Backbone interact. energy: -0.473 local terms energy: -149.587412 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -45.532 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: 4, replica: 8 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -439.984220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.984220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.326171 (E_RNA) where: Base-Base interactions energy: -291.978 where: short stacking energy: -144.212 Base-Backbone interact. energy: -0.598 local terms energy: -147.750050 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -44.873 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: 5 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -424.902583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.902583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.221583 (E_RNA) where: Base-Base interactions energy: -281.179 where: short stacking energy: -134.161 Base-Backbone interact. energy: -0.512 local terms energy: -143.530730 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -41.979 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: 6 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -379.358285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.358285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.716325 (E_RNA) where: Base-Base interactions energy: -252.268 where: short stacking energy: -113.490 Base-Backbone interact. energy: -0.353 local terms energy: -127.096153 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -29.033 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -389.786039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.786039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.752227 (E_RNA) where: Base-Base interactions energy: -256.239 where: short stacking energy: -116.124 Base-Backbone interact. energy: -0.482 local terms energy: -134.030827 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -35.547 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -346.882191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.882191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.158646 (E_RNA) where: Base-Base interactions energy: -238.394 where: short stacking energy: -110.662 Base-Backbone interact. energy: -0.418 local terms energy: -109.346453 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -19.154 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -28.357 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: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -361.041153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.041153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.947728 (E_RNA) where: Base-Base interactions energy: -236.968 where: short stacking energy: -112.114 Base-Backbone interact. energy: -0.071 local terms energy: -124.908285 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -33.880 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -358.306337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.306337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.653433 (E_RNA) where: Base-Base interactions energy: -259.596 where: short stacking energy: -116.623 Base-Backbone interact. energy: -0.381 local terms energy: -99.676479 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -7.991 tors. eta vs tors. theta energy: -36.519 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -469.236104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.236104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.556175 (E_RNA) where: Base-Base interactions energy: -317.909 where: short stacking energy: -153.065 Base-Backbone interact. energy: -0.292 local terms energy: -151.355058 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -45.513 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -468.691927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.691927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.780160 (E_RNA) where: Base-Base interactions energy: -323.547 where: short stacking energy: -139.411 Base-Backbone interact. energy: -0.250 local terms energy: -144.983646 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -39.549 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -458.497622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.497622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.589069 (E_RNA) where: Base-Base interactions energy: -314.208 where: short stacking energy: -145.164 Base-Backbone interact. energy: -0.521 local terms energy: -143.859931 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -32.555 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -44.983 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: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -452.328691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.328691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.590918 (E_RNA) where: Base-Base interactions energy: -317.957 where: short stacking energy: -142.914 Base-Backbone interact. energy: -0.011 local terms energy: -134.622502 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -40.758 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -436.818519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.818519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.117171 (E_RNA) where: Base-Base interactions energy: -301.245 where: short stacking energy: -128.742 Base-Backbone interact. energy: -0.726 local terms energy: -135.145697 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -42.124 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: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -397.429432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.429432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.628746 (E_RNA) where: Base-Base interactions energy: -269.994 where: short stacking energy: -114.086 Base-Backbone interact. energy: -0.630 local terms energy: -127.004500 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -31.875 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: 3 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -390.331542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.331542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.807448 (E_RNA) where: Base-Base interactions energy: -256.634 where: short stacking energy: -121.133 Base-Backbone interact. energy: -0.071 local terms energy: -134.102589 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -39.501 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -348.332413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.332413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.918521 (E_RNA) where: Base-Base interactions energy: -237.531 where: short stacking energy: -108.682 Base-Backbone interact. energy: -1.194 local terms energy: -110.193550 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -33.609 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: 9, replica: 1 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -384.574509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.574509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.900413 (E_RNA) where: Base-Base interactions energy: -251.716 where: short stacking energy: -118.428 Base-Backbone interact. energy: 2.675 local terms energy: -135.859507 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -38.458 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: 392 Temperature: 1.350000 Total energy: -361.350952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.350952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.645782 (E_RNA) where: Base-Base interactions energy: -249.293 where: short stacking energy: -113.926 Base-Backbone interact. energy: 1.084 local terms energy: -115.437628 where: bonds (distance) C4'-P energy: -12.751 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -34.365 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -461.793161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.793161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.108300 (E_RNA) where: Base-Base interactions energy: -302.847 where: short stacking energy: -148.053 Base-Backbone interact. energy: -0.003 local terms energy: -159.257783 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -46.482 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -475.416398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.416398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.616313 (E_RNA) where: Base-Base interactions energy: -329.367 where: short stacking energy: -148.108 Base-Backbone interact. energy: -0.628 local terms energy: -145.621928 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -40.889 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -459.393652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.393652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.779324 (E_RNA) where: Base-Base interactions energy: -311.933 where: short stacking energy: -147.245 Base-Backbone interact. energy: -0.004 local terms energy: -147.842627 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -46.092 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -447.353634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.353634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.577374 (E_RNA) where: Base-Base interactions energy: -306.482 where: short stacking energy: -132.874 Base-Backbone interact. energy: -0.985 local terms energy: -140.109710 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -39.990 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -423.132066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.132066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.240636 (E_RNA) where: Base-Base interactions energy: -298.105 where: short stacking energy: -135.857 Base-Backbone interact. energy: 0.910 local terms energy: -126.045425 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -37.288 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: 6 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -422.938073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.938073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.223857 (E_RNA) where: Base-Base interactions energy: -287.973 where: short stacking energy: -127.877 Base-Backbone interact. energy: -0.675 local terms energy: -134.575132 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -33.902 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: 393 Temperature: 1.200000 Total energy: -385.930527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.930527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.097009 (E_RNA) where: Base-Base interactions energy: -255.914 where: short stacking energy: -110.525 Base-Backbone interact. energy: -0.004 local terms energy: -130.178677 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -42.939 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: 4 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -370.823178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.823178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.956204 (E_RNA) where: Base-Base interactions energy: -252.231 where: short stacking energy: -105.224 Base-Backbone interact. energy: -0.832 local terms energy: -118.892807 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -28.562 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: 9, replica: 1 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -363.566012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.566012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.954327 (E_RNA) where: Base-Base interactions energy: -246.466 where: short stacking energy: -114.261 Base-Backbone interact. energy: -1.178 local terms energy: -116.310117 where: bonds (distance) C4'-P energy: -14.845 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -29.724 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: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -340.324937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.324937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.441053 (E_RNA) where: Base-Base interactions energy: -238.651 where: short stacking energy: -112.593 Base-Backbone interact. energy: -0.105 local terms energy: -101.684523 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -4.664 tors. eta vs tors. theta energy: -32.352 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -458.418612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.418612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.585837 (E_RNA) where: Base-Base interactions energy: -305.452 where: short stacking energy: -151.885 Base-Backbone interact. energy: -0.033 local terms energy: -153.101206 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -44.023 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: 2, replica: 10 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -466.032963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.032963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.160604 (E_RNA) where: Base-Base interactions energy: -319.076 where: short stacking energy: -138.179 Base-Backbone interact. energy: -0.015 local terms energy: -147.069163 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -38.345 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: 8 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -439.579202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.579202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.654278 (E_RNA) where: Base-Base interactions energy: -297.917 where: short stacking energy: -133.850 Base-Backbone interact. energy: -0.340 local terms energy: -141.397396 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -38.825 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: 5 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -453.425999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.425999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.663723 (E_RNA) where: Base-Base interactions energy: -314.586 where: short stacking energy: -135.033 Base-Backbone interact. energy: -0.115 local terms energy: -138.962333 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -38.359 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -432.977582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.977582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.180839 (E_RNA) where: Base-Base interactions energy: -296.868 where: short stacking energy: -130.316 Base-Backbone interact. energy: -0.603 local terms energy: -135.709814 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -39.807 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -429.892808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.892808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.314938 (E_RNA) where: Base-Base interactions energy: -307.383 where: short stacking energy: -130.566 Base-Backbone interact. energy: -0.672 local terms energy: -122.260122 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -37.313 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -373.251254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.251254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.325888 (E_RNA) where: Base-Base interactions energy: -247.154 where: short stacking energy: -120.637 Base-Backbone interact. energy: -0.512 local terms energy: -126.660075 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -34.213 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: 8, replica: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -379.662994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.662994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.163133 (E_RNA) where: Base-Base interactions energy: -249.305 where: short stacking energy: -120.742 Base-Backbone interact. energy: -0.271 local terms energy: -130.587061 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -35.824 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: 9, replica: 2 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -359.647546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.647546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.813519 (E_RNA) where: Base-Base interactions energy: -228.862 where: short stacking energy: -99.868 Base-Backbone interact. energy: -0.239 local terms energy: -130.712472 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -33.651 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -362.655290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.655290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.004978 (E_RNA) where: Base-Base interactions energy: -245.596 where: short stacking energy: -105.448 Base-Backbone interact. energy: 0.001 local terms energy: -117.409860 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -26.783 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -466.274495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.274495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.431941 (E_RNA) where: Base-Base interactions energy: -308.603 where: short stacking energy: -150.963 Base-Backbone interact. energy: 0.074 local terms energy: -157.903638 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -44.753 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: 10 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -465.387260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.387260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.480693 (E_RNA) where: Base-Base interactions energy: -315.901 where: short stacking energy: -135.377 Base-Backbone interact. energy: -0.969 local terms energy: -148.610534 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -38.975 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: 8 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -454.390877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.390877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.607437 (E_RNA) where: Base-Base interactions energy: -304.321 where: short stacking energy: -147.101 Base-Backbone interact. energy: -0.602 local terms energy: -149.684138 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -45.513 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: 395 Temperature: 1.050000 Total energy: -438.025637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.025637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.259035 (E_RNA) where: Base-Base interactions energy: -301.183 where: short stacking energy: -133.441 Base-Backbone interact. energy: 0.014 local terms energy: -137.090060 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -35.991 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: 5, replica: 5 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -440.444398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.444398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.520383 (E_RNA) where: Base-Base interactions energy: -295.408 where: short stacking energy: -144.601 Base-Backbone interact. energy: -0.190 local terms energy: -144.922990 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -42.751 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: 6 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -422.567029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.567029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.821818 (E_RNA) where: Base-Base interactions energy: -292.043 where: short stacking energy: -122.767 Base-Backbone interact. energy: -0.259 local terms energy: -130.519811 where: bonds (distance) C4'-P energy: -14.977 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -38.217 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: 4 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -378.041990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.041990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.400942 (E_RNA) where: Base-Base interactions energy: -261.268 where: short stacking energy: -126.441 Base-Backbone interact. energy: -0.051 local terms energy: -118.082008 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -20.028 flat angles P-C4'-P energy: -10.270 tors. eta vs tors. theta energy: -39.954 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: 8, replica: 2 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -386.835342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.835342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.011370 (E_RNA) where: Base-Base interactions energy: -262.276 where: short stacking energy: -113.528 Base-Backbone interact. energy: -0.022 local terms energy: -124.713449 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -35.251 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -349.185887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.185887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.602864 (E_RNA) where: Base-Base interactions energy: -233.929 where: short stacking energy: -111.590 Base-Backbone interact. energy: 0.280 local terms energy: -115.954289 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -32.532 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: 395 Temperature: 1.350000 Total energy: -354.357094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.357094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.428494 (E_RNA) where: Base-Base interactions energy: -247.847 where: short stacking energy: -107.616 Base-Backbone interact. energy: -0.410 local terms energy: -106.170952 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -16.889 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -32.291 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -475.850846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.850846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.534330 (E_RNA) where: Base-Base interactions energy: -336.979 where: short stacking energy: -143.799 Base-Backbone interact. energy: 0.355 local terms energy: -140.910209 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -42.520 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -465.029536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.029536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.376107 (E_RNA) where: Base-Base interactions energy: -309.671 where: short stacking energy: -154.787 Base-Backbone interact. energy: -0.454 local terms energy: -155.250813 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -43.433 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -433.769099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.769099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.177738 (E_RNA) where: Base-Base interactions energy: -300.820 where: short stacking energy: -133.394 Base-Backbone interact. energy: -0.219 local terms energy: -133.138634 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -34.940 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: 4, replica: 8 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -432.919365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.919365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.178626 (E_RNA) where: Base-Base interactions energy: -286.923 where: short stacking energy: -139.847 Base-Backbone interact. energy: -0.056 local terms energy: -146.199818 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -39.095 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: 396 Temperature: 1.100000 Total energy: -420.498594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.498594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.848911 (E_RNA) where: Base-Base interactions energy: -285.653 where: short stacking energy: -127.743 Base-Backbone interact. energy: -0.015 local terms energy: -135.180972 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -38.336 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -408.640903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.640903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.286609 (E_RNA) where: Base-Base interactions energy: -278.595 where: short stacking energy: -128.994 Base-Backbone interact. energy: -0.436 local terms energy: -131.255780 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -36.480 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: 7, replica: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -386.418841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.418841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.762535 (E_RNA) where: Base-Base interactions energy: -259.168 where: short stacking energy: -123.506 Base-Backbone interact. energy: -0.627 local terms energy: -126.967600 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -38.151 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: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -375.201965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.201965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.808647 (E_RNA) where: Base-Base interactions energy: -245.510 where: short stacking energy: -120.113 Base-Backbone interact. energy: -0.520 local terms energy: -129.778839 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -41.255 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -375.653866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.653866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.872857 (E_RNA) where: Base-Base interactions energy: -253.024 where: short stacking energy: -114.443 Base-Backbone interact. energy: 0.302 local terms energy: -123.150856 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -36.888 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: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -338.014244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.014244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.294456 (E_RNA) where: Base-Base interactions energy: -223.471 where: short stacking energy: -103.487 Base-Backbone interact. energy: -0.207 local terms energy: -114.615791 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -28.205 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: 1, replica: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -480.415791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.415791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.816395 (E_RNA) where: Base-Base interactions energy: -332.093 where: short stacking energy: -139.642 Base-Backbone interact. energy: -0.408 local terms energy: -148.315413 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -40.451 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: 2, replica: 7 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -477.743321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.743321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.907634 (E_RNA) where: Base-Base interactions energy: -325.728 where: short stacking energy: -156.548 Base-Backbone interact. energy: -0.000 local terms energy: -152.179593 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -45.919 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -443.534444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.534444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.758093 (E_RNA) where: Base-Base interactions energy: -295.092 where: short stacking energy: -145.202 Base-Backbone interact. energy: -0.001 local terms energy: -148.665095 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -46.155 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: 8 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -431.263163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.263163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.423960 (E_RNA) where: Base-Base interactions energy: -296.752 where: short stacking energy: -132.557 Base-Backbone interact. energy: -0.015 local terms energy: -134.656892 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -37.554 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: 6 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -425.423354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.423354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.480036 (E_RNA) where: Base-Base interactions energy: -295.805 where: short stacking energy: -122.605 Base-Backbone interact. energy: -0.866 local terms energy: -128.809205 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -36.172 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -408.460146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.460146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.677205 (E_RNA) where: Base-Base interactions energy: -268.871 where: short stacking energy: -126.478 Base-Backbone interact. energy: 0.631 local terms energy: -140.438049 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -37.348 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -376.848352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.848352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.966290 (E_RNA) where: Base-Base interactions energy: -250.368 where: short stacking energy: -99.758 Base-Backbone interact. energy: 0.620 local terms energy: -127.218571 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -26.128 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -382.409498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.409498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.648885 (E_RNA) where: Base-Base interactions energy: -250.690 where: short stacking energy: -119.930 Base-Backbone interact. energy: -0.024 local terms energy: -131.934999 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -37.675 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -384.548877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.548877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.775797 (E_RNA) where: Base-Base interactions energy: -270.337 where: short stacking energy: -123.050 Base-Backbone interact. energy: -0.387 local terms energy: -114.051638 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -35.566 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: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -348.866187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.866187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.219470 (E_RNA) where: Base-Base interactions energy: -230.837 where: short stacking energy: -102.769 Base-Backbone interact. energy: -0.679 local terms energy: -117.703175 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -24.117 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: 1, replica: 7 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -475.928401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.928401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.173147 (E_RNA) where: Base-Base interactions energy: -321.996 where: short stacking energy: -138.239 Base-Backbone interact. energy: 1.534 local terms energy: -155.711427 where: bonds (distance) C4'-P energy: -33.478 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -40.609 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -467.652031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.652031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.882733 (E_RNA) where: Base-Base interactions energy: -323.033 where: short stacking energy: -139.225 Base-Backbone interact. energy: -1.227 local terms energy: -143.622062 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -41.779 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: 8 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -448.652387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.652387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.683756 (E_RNA) where: Base-Base interactions energy: -312.319 where: short stacking energy: -132.608 Base-Backbone interact. energy: -0.294 local terms energy: -136.070309 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -40.997 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -449.683086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.683086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.859820 (E_RNA) where: Base-Base interactions energy: -304.024 where: short stacking energy: -139.603 Base-Backbone interact. energy: 0.884 local terms energy: -146.719266 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -43.439 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: 5 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -442.817965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.817965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.158019 (E_RNA) where: Base-Base interactions energy: -304.392 where: short stacking energy: -150.927 Base-Backbone interact. energy: -0.170 local terms energy: -138.595956 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -41.151 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: 6 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -414.038789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.038789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.967961 (E_RNA) where: Base-Base interactions energy: -290.451 where: short stacking energy: -123.602 Base-Backbone interact. energy: -0.730 local terms energy: -124.786868 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -35.506 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: 7, replica: 3 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -380.774873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.774873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.895529 (E_RNA) where: Base-Base interactions energy: -259.835 where: short stacking energy: -125.890 Base-Backbone interact. energy: -0.002 local terms energy: -125.058914 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -38.613 Dist. restrs. and SS energy: 4.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -378.411549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.411549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.831450 (E_RNA) where: Base-Base interactions energy: -249.167 where: short stacking energy: -117.584 Base-Backbone interact. energy: 1.172 local terms energy: -130.835906 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -32.486 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -366.872270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.872270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.816917 (E_RNA) where: Base-Base interactions energy: -248.224 where: short stacking energy: -115.162 Base-Backbone interact. energy: -0.060 local terms energy: -119.533023 where: bonds (distance) C4'-P energy: -15.253 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -37.130 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -355.480026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.480026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.275725 (E_RNA) where: Base-Base interactions energy: -233.553 where: short stacking energy: -113.062 Base-Backbone interact. energy: -0.129 local terms energy: -122.593692 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -30.018 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: 1, replica: 7 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -476.802677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.802677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.878288 (E_RNA) where: Base-Base interactions energy: -334.446 where: short stacking energy: -144.982 Base-Backbone interact. energy: -0.363 local terms energy: -142.069913 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -39.744 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: 8 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -472.787167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.787167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.885059 (E_RNA) where: Base-Base interactions energy: -329.364 where: short stacking energy: -147.250 Base-Backbone interact. energy: -0.379 local terms energy: -143.141959 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -45.546 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -460.542865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.542865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.877531 (E_RNA) where: Base-Base interactions energy: -325.421 where: short stacking energy: -146.824 Base-Backbone interact. energy: -0.679 local terms energy: -134.777227 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -39.914 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: 4, replica: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -443.280990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.280990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.276229 (E_RNA) where: Base-Base interactions energy: -308.124 where: short stacking energy: -141.081 Base-Backbone interact. energy: -0.005 local terms energy: -138.147904 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -42.167 Dist. restrs. and SS energy: 2.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -410.012679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.012679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.596881 (E_RNA) where: Base-Base interactions energy: -272.831 where: short stacking energy: -128.809 Base-Backbone interact. energy: -0.102 local terms energy: -138.663483 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -34.093 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -408.894739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.894739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.344097 (E_RNA) where: Base-Base interactions energy: -292.466 where: short stacking energy: -129.394 Base-Backbone interact. energy: -0.235 local terms energy: -116.643354 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -31.410 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: 7, replica: 3 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -390.783365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.783365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.109602 (E_RNA) where: Base-Base interactions energy: -268.274 where: short stacking energy: -119.030 Base-Backbone interact. energy: -0.221 local terms energy: -122.614391 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -35.557 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -380.264386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.264386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.957975 (E_RNA) where: Base-Base interactions energy: -247.163 where: short stacking energy: -120.581 Base-Backbone interact. energy: -0.053 local terms energy: -133.742738 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -33.292 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: 399 Temperature: 1.300000 Total energy: -380.733738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.733738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.073063 (E_RNA) where: Base-Base interactions energy: -256.153 where: short stacking energy: -108.308 Base-Backbone interact. energy: -0.188 local terms energy: -124.732321 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -27.323 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -360.881331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.881331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.498923 (E_RNA) where: Base-Base interactions energy: -252.798 where: short stacking energy: -116.769 Base-Backbone interact. energy: 0.482 local terms energy: -109.182876 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -33.945 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: 7 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -473.170981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.170981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.403360 (E_RNA) where: Base-Base interactions energy: -326.780 where: short stacking energy: -141.741 Base-Backbone interact. energy: -0.077 local terms energy: -146.545710 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -39.452 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: 8 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -462.680673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.680673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.958436 (E_RNA) where: Base-Base interactions energy: -312.465 where: short stacking energy: -145.244 Base-Backbone interact. energy: -0.045 local terms energy: -150.447985 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -46.529 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -456.114700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.114700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.412174 (E_RNA) where: Base-Base interactions energy: -306.892 where: short stacking energy: -152.287 Base-Backbone interact. energy: -0.555 local terms energy: -150.966106 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -47.144 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -460.021097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.021097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.206535 (E_RNA) where: Base-Base interactions energy: -321.020 where: short stacking energy: -133.863 Base-Backbone interact. energy: -0.796 local terms energy: -138.390548 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -37.165 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -430.839541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.839541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.854057 (E_RNA) where: Base-Base interactions energy: -299.962 where: short stacking energy: -143.292 Base-Backbone interact. energy: -0.883 local terms energy: -131.009015 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -22.186 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -41.726 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -399.389800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.389800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.746640 (E_RNA) where: Base-Base interactions energy: -266.814 where: short stacking energy: -119.722 Base-Backbone interact. energy: -0.159 local terms energy: -132.773374 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -38.751 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: 7, replica: 1 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -376.756065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.756065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.891836 (E_RNA) where: Base-Base interactions energy: -245.243 where: short stacking energy: -111.768 Base-Backbone interact. energy: -0.235 local terms energy: -131.413280 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -34.228 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -372.524414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.524414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.499151 (E_RNA) where: Base-Base interactions energy: -241.694 where: short stacking energy: -112.128 Base-Backbone interact. energy: -0.131 local terms energy: -131.674456 where: bonds (distance) C4'-P energy: -29.615 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -35.657 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: 9, replica: 2 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -357.950860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.950860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.237704 (E_RNA) where: Base-Base interactions energy: -232.373 where: short stacking energy: -108.163 Base-Backbone interact. energy: -0.384 local terms energy: -125.480414 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -29.780 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: 4 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -357.684856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.684856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.937667 (E_RNA) where: Base-Base interactions energy: -257.578 where: short stacking energy: -115.679 Base-Backbone interact. energy: -0.066 local terms energy: -100.293337 where: bonds (distance) C4'-P energy: -10.037 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: -34.581 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: 401 Temperature: 0.900000 Total energy: -486.147825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.147825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.342853 (E_RNA) where: Base-Base interactions energy: -335.159 where: short stacking energy: -148.955 Base-Backbone interact. energy: -0.995 local terms energy: -150.188782 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -42.664 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: 8 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -461.683964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.683964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.812679 (E_RNA) where: Base-Base interactions energy: -306.356 where: short stacking energy: -145.143 Base-Backbone interact. energy: 0.171 local terms energy: -155.628087 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -42.962 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -452.782870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.782870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.263959 (E_RNA) where: Base-Base interactions energy: -310.602 where: short stacking energy: -142.397 Base-Backbone interact. energy: 0.885 local terms energy: -143.546981 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -45.723 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: 4, replica: 6 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -444.366528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.366528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.964937 (E_RNA) where: Base-Base interactions energy: -310.618 where: short stacking energy: -143.984 Base-Backbone interact. energy: -0.292 local terms energy: -135.055406 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -46.098 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -463.362227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.362227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.814489 (E_RNA) where: Base-Base interactions energy: -320.777 where: short stacking energy: -138.242 Base-Backbone interact. energy: -0.317 local terms energy: -142.719894 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -39.170 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -405.183363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.183363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.401203 (E_RNA) where: Base-Base interactions energy: -276.465 where: short stacking energy: -117.847 Base-Backbone interact. energy: -0.485 local terms energy: -128.450816 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -35.801 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -421.634998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.634998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.602336 (E_RNA) where: Base-Base interactions energy: -287.427 where: short stacking energy: -131.051 Base-Backbone interact. energy: -0.397 local terms energy: -134.777850 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -41.769 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: 8, replica: 2 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -357.573678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.573678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.895568 (E_RNA) where: Base-Base interactions energy: -240.103 where: short stacking energy: -110.571 Base-Backbone interact. energy: -0.307 local terms energy: -117.486101 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -23.360 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -396.658631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.658631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.336724 (E_RNA) where: Base-Base interactions energy: -275.879 where: short stacking energy: -117.026 Base-Backbone interact. energy: -0.797 local terms energy: -120.661043 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -22.467 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -38.618 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -363.055954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.055954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.201635 (E_RNA) where: Base-Base interactions energy: -230.752 where: short stacking energy: -114.058 Base-Backbone interact. energy: 1.720 local terms energy: -135.169321 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -38.468 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -469.283346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.283346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.540364 (E_RNA) where: Base-Base interactions energy: -318.251 where: short stacking energy: -139.751 Base-Backbone interact. energy: -1.290 local terms energy: -149.999732 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -40.038 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: 2, replica: 8 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -467.748152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.748152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.018988 (E_RNA) where: Base-Base interactions energy: -310.258 where: short stacking energy: -140.683 Base-Backbone interact. energy: -0.002 local terms energy: -157.758201 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -46.354 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -455.862156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.862156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.357666 (E_RNA) where: Base-Base interactions energy: -310.918 where: short stacking energy: -151.596 Base-Backbone interact. energy: -0.010 local terms energy: -146.430482 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -45.701 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -461.641935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.641935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.166044 (E_RNA) where: Base-Base interactions energy: -320.732 where: short stacking energy: -149.399 Base-Backbone interact. energy: -0.007 local terms energy: -141.427367 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -44.008 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: 10 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -447.750290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.750290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.867301 (E_RNA) where: Base-Base interactions energy: -305.882 where: short stacking energy: -136.269 Base-Backbone interact. energy: -0.125 local terms energy: -141.860126 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -40.792 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: 6, replica: 1 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -396.083586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.083586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.204169 (E_RNA) where: Base-Base interactions energy: -277.757 where: short stacking energy: -111.167 Base-Backbone interact. energy: -0.252 local terms energy: -119.195150 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -34.157 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -386.552056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.552056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.887974 (E_RNA) where: Base-Base interactions energy: -271.227 where: short stacking energy: -125.037 Base-Backbone interact. energy: -0.236 local terms energy: -117.424162 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -38.712 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -358.476304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.476304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.924802 (E_RNA) where: Base-Base interactions energy: -242.610 where: short stacking energy: -113.668 Base-Backbone interact. energy: -0.038 local terms energy: -116.277097 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -9.656 tors. eta vs tors. theta energy: -33.402 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: 4 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -372.543365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.543365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.301781 (E_RNA) where: Base-Base interactions energy: -247.666 where: short stacking energy: -108.480 Base-Backbone interact. energy: -0.523 local terms energy: -126.112043 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -34.178 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -374.739478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.739478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.468504 (E_RNA) where: Base-Base interactions energy: -249.166 where: short stacking energy: -117.190 Base-Backbone interact. energy: -0.353 local terms energy: -126.949988 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -35.196 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -472.440453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.440453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.451582 (E_RNA) where: Base-Base interactions energy: -327.432 where: short stacking energy: -146.019 Base-Backbone interact. energy: -0.817 local terms energy: -144.203243 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -40.476 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -461.355559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.355559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.849587 (E_RNA) where: Base-Base interactions energy: -323.850 where: short stacking energy: -144.626 Base-Backbone interact. energy: -0.017 local terms energy: -138.982238 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -41.904 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -455.046275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.046275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.267037 (E_RNA) where: Base-Base interactions energy: -307.585 where: short stacking energy: -142.363 Base-Backbone interact. energy: -0.249 local terms energy: -147.432410 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -45.865 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -454.179026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.179026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.347021 (E_RNA) where: Base-Base interactions energy: -318.935 where: short stacking energy: -128.222 Base-Backbone interact. energy: -1.084 local terms energy: -134.327578 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -38.144 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: 9 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -438.664681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.664681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.186443 (E_RNA) where: Base-Base interactions energy: -298.209 where: short stacking energy: -133.092 Base-Backbone interact. energy: -0.336 local terms energy: -141.641247 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -42.577 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: 6, replica: 1 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -378.031383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.031383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.234468 (E_RNA) where: Base-Base interactions energy: -265.766 where: short stacking energy: -107.968 Base-Backbone interact. energy: -0.950 local terms energy: -111.518498 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -23.241 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -26.603 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -391.663830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.663830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.711111 (E_RNA) where: Base-Base interactions energy: -256.841 where: short stacking energy: -121.802 Base-Backbone interact. energy: -0.575 local terms energy: -135.294580 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -35.429 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: 2 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -379.957497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.957497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.216979 (E_RNA) where: Base-Base interactions energy: -249.343 where: short stacking energy: -120.725 Base-Backbone interact. energy: -0.467 local terms energy: -132.407622 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -34.249 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -382.534236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.534236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.964895 (E_RNA) where: Base-Base interactions energy: -254.680 where: short stacking energy: -114.499 Base-Backbone interact. energy: -0.149 local terms energy: -129.135846 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -35.048 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: 3 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -357.951959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.951959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.002534 (E_RNA) where: Base-Base interactions energy: -233.170 where: short stacking energy: -106.651 Base-Backbone interact. energy: -0.210 local terms energy: -124.621596 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -20.784 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -30.507 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -475.116616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.116616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.142990 (E_RNA) where: Base-Base interactions energy: -326.254 where: short stacking energy: -136.439 Base-Backbone interact. energy: -0.062 local terms energy: -148.826861 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -41.015 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -462.081469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.081469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.865041 (E_RNA) where: Base-Base interactions energy: -318.445 where: short stacking energy: -155.669 Base-Backbone interact. energy: -0.074 local terms energy: -145.346593 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -42.927 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -453.932409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.932409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.258381 (E_RNA) where: Base-Base interactions energy: -305.870 where: short stacking energy: -145.150 Base-Backbone interact. energy: -0.005 local terms energy: -148.382664 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -45.901 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -451.502868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.502868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.643711 (E_RNA) where: Base-Base interactions energy: -320.602 where: short stacking energy: -137.276 Base-Backbone interact. energy: -0.777 local terms energy: -130.263893 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -41.761 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: 404 Temperature: 1.100000 Total energy: -403.868009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.868009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.392623 (E_RNA) where: Base-Base interactions energy: -286.685 where: short stacking energy: -125.989 Base-Backbone interact. energy: 0.010 local terms energy: -117.718444 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -31.085 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -421.291462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.291462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.927066 (E_RNA) where: Base-Base interactions energy: -281.010 where: short stacking energy: -129.647 Base-Backbone interact. energy: -0.955 local terms energy: -139.962650 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -38.115 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -405.099959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.099959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.204953 (E_RNA) where: Base-Base interactions energy: -264.148 where: short stacking energy: -123.546 Base-Backbone interact. energy: -0.514 local terms energy: -140.543082 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -39.189 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -361.943473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.943473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.792387 (E_RNA) where: Base-Base interactions energy: -242.743 where: short stacking energy: -109.325 Base-Backbone interact. energy: 0.334 local terms energy: -120.383196 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -31.539 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: 9, replica: 3 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -361.656966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.656966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.726909 (E_RNA) where: Base-Base interactions energy: -242.250 where: short stacking energy: -103.044 Base-Backbone interact. energy: 0.604 local terms energy: -122.080459 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -30.730 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: 10, replica: 4 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -339.323821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.323821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.700542 (E_RNA) where: Base-Base interactions energy: -224.305 where: short stacking energy: -94.498 Base-Backbone interact. energy: -0.526 local terms energy: -114.869936 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -25.790 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: 7 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -464.636421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.636421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.985703 (E_RNA) where: Base-Base interactions energy: -315.382 where: short stacking energy: -134.501 Base-Backbone interact. energy: -0.921 local terms energy: -148.683083 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -32.229 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -39.481 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: 8 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -459.886900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.886900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.343570 (E_RNA) where: Base-Base interactions energy: -304.824 where: short stacking energy: -149.197 Base-Backbone interact. energy: -0.817 local terms energy: -154.702532 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -47.782 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: 3, replica: 6 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -460.861618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.861618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.332635 (E_RNA) where: Base-Base interactions energy: -307.872 where: short stacking energy: -147.070 Base-Backbone interact. energy: -0.902 local terms energy: -152.557766 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -44.967 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -448.167791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.167791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.301814 (E_RNA) where: Base-Base interactions energy: -300.423 where: short stacking energy: -137.673 Base-Backbone interact. energy: 2.717 local terms energy: -150.595994 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -42.885 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -417.501422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.501422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.712152 (E_RNA) where: Base-Base interactions energy: -289.244 where: short stacking energy: -121.468 Base-Backbone interact. energy: -1.409 local terms energy: -127.059850 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -32.224 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: 9 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -418.057401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.057401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.335054 (E_RNA) where: Base-Base interactions energy: -295.243 where: short stacking energy: -128.218 Base-Backbone interact. energy: -0.036 local terms energy: -123.056221 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -31.997 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: 7, replica: 2 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -395.255338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.255338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.521310 (E_RNA) where: Base-Base interactions energy: -262.097 where: short stacking energy: -108.542 Base-Backbone interact. energy: -0.609 local terms energy: -132.815880 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -37.078 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: 8, replica: 3 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -373.432387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.432387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.675846 (E_RNA) where: Base-Base interactions energy: -254.049 where: short stacking energy: -120.318 Base-Backbone interact. energy: -0.351 local terms energy: -119.274903 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -35.080 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -382.203834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.203834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.669025 (E_RNA) where: Base-Base interactions energy: -254.399 where: short stacking energy: -110.933 Base-Backbone interact. energy: -0.027 local terms energy: -129.243239 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -33.810 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: 4 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -375.027930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.027930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.709548 (E_RNA) where: Base-Base interactions energy: -243.799 where: short stacking energy: -115.426 Base-Backbone interact. energy: -0.442 local terms energy: -131.468177 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -35.341 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)